Molecule SMILES: O=COC1CN=CO1
Rotational constants A, B, C (GHz): 6.17437, 1.24492, 1.14119
Dipole moment mu (Debye): 3.2112
Isotropic polarizability alpha (Bohr^3): 55.65
HOMO energy (Hartree): -0.278
LUMO energy (Hartree): -0.0112
HOMO-LUMO gap (Hartree): 0.2669
Electronic spatial extent r2 (Bohr^2): 990.4515
Zero-point vibrational energy (Hartree): 0.09582
Internal energy at 0 K (Hartree): -435.769694
Internal energy at 298.15 K (Hartree): -435.762732
Enthalpy at 298.15 K (Hartree): -435.761788
Free energy at 298.15 K (Hartree): -435.801962
Heat capacity at 298.15 K (cal/mol K): 23.854
Atomization energy at 0 K (kcal/mol): -1320.0549152871
Atomization energy at 298.15 K (kcal/mol): -1327.239893337
Atomization enthalpy at 298.15 K (kcal/mol): -1334.351452834
Atomization free energy at 298.15 K (kcal/mol): -1232.782846094