Molecule SMILES: [NH3+]C1COC1C([O-])=O
Rotational constants A, B, C (GHz): 3.01478, 2.02011, 1.34903
Dipole moment mu (Debye): 6.6065
Isotropic polarizability alpha (Bohr^3): 57.13
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): 0.0135
HOMO-LUMO gap (Hartree): 0.2612
Electronic spatial extent r2 (Bohr^2): 885.2049
Zero-point vibrational energy (Hartree): 0.119503
Internal energy at 0 K (Hartree): -436.936199
Internal energy at 298.15 K (Hartree): -436.928681
Enthalpy at 298.15 K (Hartree): -436.927737
Free energy at 298.15 K (Hartree): -436.968667
Heat capacity at 298.15 K (cal/mol K): 27.244
Atomization energy at 0 K (kcal/mol): -1424.1956814181
Atomization energy at 298.15 K (kcal/mol): -1432.808869952
Atomization enthalpy at 298.15 K (kcal/mol): -1441.106421459
Atomization free energy at 298.15 K (kcal/mol): -1323.678152253