Molecule SMILES: [NH3+]C(CC([O-])=O)C1CO1
Rotational constants A, B, C (GHz): 3.37911, 0.88616, 0.74591
Dipole moment mu (Debye): 7.0753
Isotropic polarizability alpha (Bohr^3): 68.93
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): 0.0259
HOMO-LUMO gap (Hartree): 0.276
Electronic spatial extent r2 (Bohr^2): 1474.8544
Zero-point vibrational energy (Hartree): 0.147377
Internal energy at 0 K (Hartree): -476.230494
Internal energy at 298.15 K (Hartree): -476.221468
Enthalpy at 298.15 K (Hartree): -476.220524
Free energy at 298.15 K (Hartree): -476.265147
Heat capacity at 298.15 K (cal/mol K): 32.753
Atomization energy at 0 K (kcal/mol): -1704.6777717111
Atomization energy at 298.15 K (kcal/mol): -1715.0109624141
Atomization enthalpy at 298.15 K (kcal/mol): -1725.0868744271
Atomization free energy at 298.15 K (kcal/mol): -1583.0332695341