Molecule SMILES: OC1COC(=N)C=C1
Rotational constants A, B, C (GHz): 5.02452, 1.54757, 1.22917
Dipole moment mu (Debye): 3.1972
Isotropic polarizability alpha (Bohr^3): 66.34
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): -0.037
HOMO-LUMO gap (Hartree): 0.2166
Electronic spatial extent r2 (Bohr^2): 935.6733
Zero-point vibrational energy (Hartree): 0.120019
Internal energy at 0 K (Hartree): -399.810565
Internal energy at 298.15 K (Hartree): -399.803355
Enthalpy at 298.15 K (Hartree): -399.802411
Free energy at 298.15 K (Hartree): -399.842026
Heat capacity at 298.15 K (cal/mol K): 26.981
Atomization energy at 0 K (kcal/mol): -1482.0350684751
Atomization energy at 298.15 K (kcal/mol): -1490.84215729
Atomization enthalpy at 298.15 K (kcal/mol): -1499.139708797
Atomization free energy at 298.15 K (kcal/mol): -1381.141661419