Molecule SMILES: OCC(O)C1CC(=N)O1
Rotational constants A, B, C (GHz): 4.26689, 0.86728, 0.86405
Dipole moment mu (Debye): 1.1949
Isotropic polarizability alpha (Bohr^3): 69.72
HOMO energy (Hartree): -0.2651
LUMO energy (Hartree): 0.0166
HOMO-LUMO gap (Hartree): 0.2817
Electronic spatial extent r2 (Bohr^2): 1382.9211
Zero-point vibrational energy (Hartree): 0.147082
Internal energy at 0 K (Hartree): -476.213994
Internal energy at 298.15 K (Hartree): -476.205056
Enthalpy at 298.15 K (Hartree): -476.204112
Free energy at 298.15 K (Hartree): -476.248181
Heat capacity at 298.15 K (cal/mol K): 33.095
Atomization energy at 0 K (kcal/mol): -1694.3238732111
Atomization energy at 298.15 K (kcal/mol): -1704.712284706
Atomization enthalpy at 298.15 K (kcal/mol): -1714.788196719
Atomization free energy at 298.15 K (kcal/mol): -1572.38695184