Molecule SMILES: OCC[NH2+]CC([O-])=O
Rotational constants A, B, C (GHz): 5.7315, 0.86867, 0.83113
Dipole moment mu (Debye): 5.8594
Isotropic polarizability alpha (Bohr^3): 61.5
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0236
HOMO-LUMO gap (Hartree): 0.269
Electronic spatial extent r2 (Bohr^2): 1352.7002
Zero-point vibrational energy (Hartree): 0.142119
Internal energy at 0 K (Hartree): -438.156745
Internal energy at 298.15 K (Hartree): -438.147966
Enthalpy at 298.15 K (Hartree): -438.147022
Free energy at 298.15 K (Hartree): -438.191162
Heat capacity at 298.15 K (cal/mol K): 30.669
Atomization energy at 0 K (kcal/mol): -1562.2476614181
Atomization energy at 298.15 K (kcal/mol): -1571.846666591
Atomization enthalpy at 298.15 K (kcal/mol): -1581.330210108
Atomization free energy at 298.15 K (kcal/mol): -1449.582185522