Molecule SMILES: [NH3+]C1(CC([O-])=O)COC1
Rotational constants A, B, C (GHz): 3.00931, 1.10899, 0.98653
Dipole moment mu (Debye): 5.7708
Isotropic polarizability alpha (Bohr^3): 67.72
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): 0.0173
HOMO-LUMO gap (Hartree): 0.2715
Electronic spatial extent r2 (Bohr^2): 1228.8072
Zero-point vibrational energy (Hartree): 0.147779
Internal energy at 0 K (Hartree): -476.231802
Internal energy at 298.15 K (Hartree): -476.2231
Enthalpy at 298.15 K (Hartree): -476.222156
Free energy at 298.15 K (Hartree): -476.266011
Heat capacity at 298.15 K (cal/mol K): 32.016
Atomization energy at 0 K (kcal/mol): -1705.4985534831
Atomization energy at 298.15 K (kcal/mol): -1716.035057102
Atomization enthalpy at 298.15 K (kcal/mol): -1726.1109691151
Atomization free energy at 298.15 K (kcal/mol): -1583.5754373101