Molecule SMILES: [NH3+]C1COC1CC([O-])=O
Rotational constants A, B, C (GHz): 2.18693, 0.87904, 0.70542
Dipole moment mu (Debye): 4.8516
Isotropic polarizability alpha (Bohr^3): 73.85
HOMO energy (Hartree): -0.1536
LUMO energy (Hartree): 0.0274
HOMO-LUMO gap (Hartree): 0.1809
Electronic spatial extent r2 (Bohr^2): 1603.2737
Zero-point vibrational energy (Hartree): 0.14219
Internal energy at 0 K (Hartree): -476.167809
Internal energy at 298.15 K (Hartree): -476.156012
Enthalpy at 298.15 K (Hartree): -476.155068
Free energy at 298.15 K (Hartree): -476.208724
Heat capacity at 298.15 K (cal/mol K): 38.288
Atomization energy at 0 K (kcal/mol): -1665.3423700461
Atomization energy at 298.15 K (kcal/mol): -1673.93673331
Atomization enthalpy at 298.15 K (kcal/mol): -1684.0126453231
Atomization free energy at 298.15 K (kcal/mol): -1547.6273292271