Molecule SMILES: CC1(CC[NH2+]C1)C([O-])=O
Rotational constants A, B, C (GHz): 2.42759, 1.53752, 1.24789
Dipole moment mu (Debye): 5.7378
Isotropic polarizability alpha (Bohr^3): 74.05
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): 0.0305
HOMO-LUMO gap (Hartree): 0.2781
Electronic spatial extent r2 (Bohr^2): 1090.984
Zero-point vibrational energy (Hartree): 0.172932
Internal energy at 0 K (Hartree): -440.333923
Internal energy at 298.15 K (Hartree): -440.325405
Enthalpy at 298.15 K (Hartree): -440.32446
Free energy at 298.15 K (Hartree): -440.36707
Heat capacity at 298.15 K (cal/mol K): 32.665
Atomization energy at 0 K (kcal/mol): -1905.9136329211
Atomization energy at 298.15 K (kcal/mol): -1918.3433311931
Atomization enthalpy at 298.15 K (kcal/mol): -1929.604607707
Atomization free energy at 298.15 K (kcal/mol): -1770.20916409