Molecule SMILES: C[NH2+]CC(O)C([O-])=O
Rotational constants A, B, C (GHz): 2.67667, 1.61887, 1.42893
Dipole moment mu (Debye): 4.4349
Isotropic polarizability alpha (Bohr^3): 59.93
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): 0.015
HOMO-LUMO gap (Hartree): 0.2654
Electronic spatial extent r2 (Bohr^2): 964.5987
Zero-point vibrational energy (Hartree): 0.142583
Internal energy at 0 K (Hartree): -438.161526
Internal energy at 298.15 K (Hartree): -438.153044
Enthalpy at 298.15 K (Hartree): -438.152099
Free energy at 298.15 K (Hartree): -438.195028
Heat capacity at 298.15 K (cal/mol K): 30.431
Atomization energy at 0 K (kcal/mol): -1565.247781947
Atomization energy at 298.15 K (kcal/mol): -1575.0331572931
Atomization enthalpy at 298.15 K (kcal/mol): -1584.5160733011
Atomization free energy at 298.15 K (kcal/mol): -1452.008135316