Molecule SMILES: C[NH2+]C1C(C)C1C([O-])=O
Rotational constants A, B, C (GHz): 1.98135, 1.44468, 1.09105
Dipole moment mu (Debye): 6.2773
Isotropic polarizability alpha (Bohr^3): 76.24
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0262
HOMO-LUMO gap (Hartree): 0.272
Electronic spatial extent r2 (Bohr^2): 1219.8362
Zero-point vibrational energy (Hartree): 0.171064
Internal energy at 0 K (Hartree): -440.306163
Internal energy at 298.15 K (Hartree): -440.29675
Enthalpy at 298.15 K (Hartree): -440.295806
Free energy at 298.15 K (Hartree): -440.340464
Heat capacity at 298.15 K (cal/mol K): 34.62
Atomization energy at 0 K (kcal/mol): -1888.4939830811
Atomization energy at 298.15 K (kcal/mol): -1900.3620607981
Atomization enthalpy at 298.15 K (kcal/mol): -1911.6239648211
Atomization free energy at 298.15 K (kcal/mol): -1753.5136596361