Molecule SMILES: CN=C1OCC(=C1)C#N
Rotational constants A, B, C (GHz): 6.26384, 0.87163, 0.77252
Dipole moment mu (Debye): 2.4445
Isotropic polarizability alpha (Bohr^3): 84.05
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): -0.0814
HOMO-LUMO gap (Hartree): 0.1749
Electronic spatial extent r2 (Bohr^2): 1402.2369
Zero-point vibrational energy (Hartree): 0.112789
Internal energy at 0 K (Hartree): -416.841616
Internal energy at 298.15 K (Hartree): -416.83319
Enthalpy at 298.15 K (Hartree): -416.832245
Free energy at 298.15 K (Hartree): -416.875771
Heat capacity at 298.15 K (cal/mol K): 29.315
Atomization energy at 0 K (kcal/mol): -1585.743480905
Atomization energy at 298.15 K (kcal/mol): -1593.788146285
Atomization enthalpy at 298.15 K (kcal/mol): -1602.084442774
Atomization free energy at 298.15 K (kcal/mol): -1484.046862329