Molecule SMILES: C[NH2+]C1CCC1C([O-])=O
Rotational constants A, B, C (GHz): 2.36518, 1.32624, 0.93336
Dipole moment mu (Debye): 5.627
Isotropic polarizability alpha (Bohr^3): 75.84
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0234
HOMO-LUMO gap (Hartree): 0.2721
Electronic spatial extent r2 (Bohr^2): 1286.3141
Zero-point vibrational energy (Hartree): 0.171665
Internal energy at 0 K (Hartree): -440.304075
Internal energy at 298.15 K (Hartree): -440.29495
Enthalpy at 298.15 K (Hartree): -440.294006
Free energy at 298.15 K (Hartree): -440.339327
Heat capacity at 298.15 K (cal/mol K): 33.411
Atomization energy at 0 K (kcal/mol): -1887.1837442891
Atomization energy at 298.15 K (kcal/mol): -1899.2325445981
Atomization enthalpy at 298.15 K (kcal/mol): -1910.4944486211
Atomization free energy at 298.15 K (kcal/mol): -1752.8001819031