Molecule SMILES: N=C1OCC2(OC12)C=O
Rotational constants A, B, C (GHz): 3.81727, 1.22079, 1.09013
Dipole moment mu (Debye): 0.6236
Isotropic polarizability alpha (Bohr^3): 65.21
HOMO energy (Hartree): -0.2752
LUMO energy (Hartree): -0.0613
HOMO-LUMO gap (Hartree): 0.2139
Electronic spatial extent r2 (Bohr^2): 1079.1686
Zero-point vibrational energy (Hartree): 0.100487
Internal energy at 0 K (Hartree): -473.819998
Internal energy at 298.15 K (Hartree): -473.812546
Enthalpy at 298.15 K (Hartree): -473.811602
Free energy at 298.15 K (Hartree): -473.852301
Heat capacity at 298.15 K (cal/mol K): 27.311
Atomization energy at 0 K (kcal/mol): -1447.773077075
Atomization energy at 298.15 K (kcal/mol): -1455.539755968
Atomization enthalpy at 298.15 K (kcal/mol): -1463.243683961
Atomization free energy at 298.15 K (kcal/mol): -1351.395852292