Molecule SMILES: CC[NH2+]C1CC1C([O-])=O
Rotational constants A, B, C (GHz): 2.51207, 1.10211, 0.87775
Dipole moment mu (Debye): 6.2838
Isotropic polarizability alpha (Bohr^3): 76.64
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.0261
HOMO-LUMO gap (Hartree): 0.2727
Electronic spatial extent r2 (Bohr^2): 1384.7877
Zero-point vibrational energy (Hartree): 0.171165
Internal energy at 0 K (Hartree): -440.309032
Internal energy at 298.15 K (Hartree): -440.299761
Enthalpy at 298.15 K (Hartree): -440.298816
Free energy at 298.15 K (Hartree): -440.343842
Heat capacity at 298.15 K (cal/mol K): 34.067
Atomization energy at 0 K (kcal/mol): -1890.2943064021
Atomization energy at 298.15 K (kcal/mol): -1902.2514903971
Atomization enthalpy at 298.15 K (kcal/mol): -1913.512766911
Atomization free energy at 298.15 K (kcal/mol): -1755.6333850381