Molecule SMILES: CC(=NO)C1CN1C=O
Rotational constants A, B, C (GHz): 2.57153, 1.09224, 1.004
Dipole moment mu (Debye): 3.5891
Isotropic polarizability alpha (Bohr^3): 73.45
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): -0.0185
HOMO-LUMO gap (Hartree): 0.2325
Electronic spatial extent r2 (Bohr^2): 1261.5049
Zero-point vibrational energy (Hartree): 0.133318
Internal energy at 0 K (Hartree): -455.093538
Internal energy at 298.15 K (Hartree): -455.083949
Enthalpy at 298.15 K (Hartree): -455.083005
Free energy at 298.15 K (Hartree): -455.12932
Heat capacity at 298.15 K (cal/mol K): 33.368
Atomization energy at 0 K (kcal/mol): -1606.8083305261
Atomization energy at 298.15 K (kcal/mol): -1615.899680918
Atomization enthalpy at 298.15 K (kcal/mol): -1625.382596926
Atomization free energy at 298.15 K (kcal/mol): -1492.505683649