Molecule SMILES: CN=COC1CN=CO1
Rotational constants A, B, C (GHz): 5.53547, 0.78305, 0.73574
Dipole moment mu (Debye): 2.9492
Isotropic polarizability alpha (Bohr^3): 73.92
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): 0.0096
HOMO-LUMO gap (Hartree): 0.2707
Electronic spatial extent r2 (Bohr^2): 1548.5883
Zero-point vibrational energy (Hartree): 0.135631
Internal energy at 0 K (Hartree): -455.153268
Internal energy at 298.15 K (Hartree): -455.144595
Enthalpy at 298.15 K (Hartree): -455.143651
Free energy at 298.15 K (Hartree): -455.187911
Heat capacity at 298.15 K (cal/mol K): 30.262
Atomization energy at 0 K (kcal/mol): -1644.2894430961
Atomization energy at 298.15 K (kcal/mol): -1653.955591732
Atomization enthalpy at 298.15 K (kcal/mol): -1663.43850774
Atomization free energy at 298.15 K (kcal/mol): -1529.272063468