Molecule SMILES: N=C1OCC11OC1C=O
Rotational constants A, B, C (GHz): 2.97038, 1.22421, 1.02973
Dipole moment mu (Debye): 3.2096
Isotropic polarizability alpha (Bohr^3): 65.1
HOMO energy (Hartree): -0.2666
LUMO energy (Hartree): -0.0523
HOMO-LUMO gap (Hartree): 0.2143
Electronic spatial extent r2 (Bohr^2): 1136.7069
Zero-point vibrational energy (Hartree): 0.099077
Internal energy at 0 K (Hartree): -473.792776
Internal energy at 298.15 K (Hartree): -473.784854
Enthalpy at 298.15 K (Hartree): -473.78391
Free energy at 298.15 K (Hartree): -473.82587
Heat capacity at 298.15 K (cal/mol K): 28.367
Atomization energy at 0 K (kcal/mol): -1430.6910270771
Atomization energy at 298.15 K (kcal/mol): -1438.16277674
Atomization enthalpy at 298.15 K (kcal/mol): -1445.866704733
Atomization free energy at 298.15 K (kcal/mol): -1334.810161913