Molecule SMILES: C1CN(C1=O)C=O
Rotational constants A, B, C (GHz): 4.64099, 2.4832, 1.65164
Dipole moment mu (Debye): 5.6401
Isotropic polarizability alpha (Bohr^3): 53.59
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): -0.0391
HOMO-LUMO gap (Hartree): 0.2196
Electronic spatial extent r2 (Bohr^2): 700.9928
Zero-point vibrational energy (Hartree): 0.090065
Internal energy at 0 K (Hartree): -360.552974
Internal energy at 298.15 K (Hartree): -360.546551
Enthalpy at 298.15 K (Hartree): -360.545606
Free energy at 298.15 K (Hartree): -360.583651
Heat capacity at 298.15 K (cal/mol K): 22.012
Atomization energy at 0 K (kcal/mol): -1224.585068518
Atomization energy at 298.15 K (kcal/mol): -1231.219721175
Atomization enthalpy at 298.15 K (kcal/mol): -1237.738284667
Atomization free energy at 298.15 K (kcal/mol): -1145.697774583