Molecule SMILES: N=COC1CN=CO1
Rotational constants A, B, C (GHz): 5.99853, 1.26863, 1.15992
Dipole moment mu (Debye): 3.3451
Isotropic polarizability alpha (Bohr^3): 60.36
HOMO energy (Hartree): -0.2714
LUMO energy (Hartree): 0.0063
HOMO-LUMO gap (Hartree): 0.2777
Electronic spatial extent r2 (Bohr^2): 1003.0871
Zero-point vibrational energy (Hartree): 0.108115
Internal energy at 0 K (Hartree): -415.867947
Internal energy at 298.15 K (Hartree): -415.860812
Enthalpy at 298.15 K (Hartree): -415.859868
Free energy at 298.15 K (Hartree): -415.900357
Heat capacity at 298.15 K (cal/mol K): 24.82
Atomization energy at 0 K (kcal/mol): -1369.438618569
Atomization energy at 298.15 K (kcal/mol): -1377.403590306
Atomization enthalpy at 298.15 K (kcal/mol): -1385.108145808
Atomization free energy at 298.15 K (kcal/mol): -1275.518091521