Molecule SMILES: OC(C=O)C1CN=CO1
Rotational constants A, B, C (GHz): 3.84223, 1.08945, 0.89999
Dipole moment mu (Debye): 1.3129
Isotropic polarizability alpha (Bohr^3): 65.67
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): -0.0474
HOMO-LUMO gap (Hartree): 0.2111
Electronic spatial extent r2 (Bohr^2): 1227.8938
Zero-point vibrational energy (Hartree): 0.123946
Internal energy at 0 K (Hartree): -475.037791
Internal energy at 298.15 K (Hartree): -475.029513
Enthalpy at 298.15 K (Hartree): -475.028568
Free energy at 298.15 K (Hartree): -475.071673
Heat capacity at 298.15 K (cal/mol K): 29.527
Atomization energy at 0 K (kcal/mol): -1584.0975247981
Atomization energy at 298.15 K (kcal/mol): -1593.122986745
Atomization enthalpy at 298.15 K (kcal/mol): -1602.012279239
Atomization free energy at 298.15 K (kcal/mol): -1475.340174954