Molecule SMILES: CC1OC(=N)C1C=O
Rotational constants A, B, C (GHz): 2.91184, 1.98508, 1.3126
Dipole moment mu (Debye): 1.8529
Isotropic polarizability alpha (Bohr^3): 63.13
HOMO energy (Hartree): -0.2626
LUMO energy (Hartree): -0.0384
HOMO-LUMO gap (Hartree): 0.2242
Electronic spatial extent r2 (Bohr^2): 913.0872
Zero-point vibrational energy (Hartree): 0.117379
Internal energy at 0 K (Hartree): -399.808503
Internal energy at 298.15 K (Hartree): -399.800647
Enthalpy at 298.15 K (Hartree): -399.799702
Free energy at 298.15 K (Hartree): -399.841165
Heat capacity at 298.15 K (cal/mol K): 27.859
Atomization energy at 0 K (kcal/mol): -1480.741144917
Atomization energy at 298.15 K (kcal/mol): -1489.142862918
Atomization enthalpy at 298.15 K (kcal/mol): -1497.439786916
Atomization free energy at 298.15 K (kcal/mol): -1380.60137617