Molecule SMILES: [NH3+]CCOC(=O)C([O-])=O
Rotational constants A, B, C (GHz): 2.72684, 1.25061, 0.99957
Dipole moment mu (Debye): 7.6074
Isotropic polarizability alpha (Bohr^3): 62.39
HOMO energy (Hartree): -0.2587
LUMO energy (Hartree): -0.0356
HOMO-LUMO gap (Hartree): 0.2231
Electronic spatial extent r2 (Bohr^2): 1185.6951
Zero-point vibrational energy (Hartree): 0.123867
Internal energy at 0 K (Hartree): -512.204976
Internal energy at 298.15 K (Hartree): -512.195966
Enthalpy at 298.15 K (Hartree): -512.195021
Free energy at 298.15 K (Hartree): -512.239359
Heat capacity at 298.15 K (cal/mol K): 31.762
Atomization energy at 0 K (kcal/mol): -1552.3317642001
Atomization energy at 298.15 K (kcal/mol): -1560.8972620501
Atomization enthalpy at 298.15 K (kcal/mol): -1569.7865545441
Atomization free energy at 298.15 K (kcal/mol): -1443.6327726931