Molecule SMILES: OC1COCC(=C1)C#N
Rotational constants A, B, C (GHz): 2.98109, 1.17604, 0.88193
Dipole moment mu (Debye): 3.5428
Isotropic polarizability alpha (Bohr^3): 74.15
HOMO energy (Hartree): -0.2717
LUMO energy (Hartree): -0.0501
HOMO-LUMO gap (Hartree): 0.2216
Electronic spatial extent r2 (Bohr^2): 1249.2952
Zero-point vibrational energy (Hartree): 0.124893
Internal energy at 0 K (Hartree): -437.896292
Internal energy at 298.15 K (Hartree): -437.888003
Enthalpy at 298.15 K (Hartree): -437.887059
Free energy at 298.15 K (Hartree): -437.929368
Heat capacity at 298.15 K (cal/mol K): 30.456
Atomization energy at 0 K (kcal/mol): -1631.9814815701
Atomization energy at 298.15 K (kcal/mol): -1641.000668427
Atomization enthalpy at 298.15 K (kcal/mol): -1649.89058843
Atomization free energy at 298.15 K (kcal/mol): -1522.974383144