Molecule SMILES: OC1(C#N)C2CC1C=C2
Rotational constants A, B, C (GHz): 2.67569, 1.84613, 1.38515
Dipole moment mu (Debye): 3.162
Isotropic polarizability alpha (Bohr^3): 73.18
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): -0.0088
HOMO-LUMO gap (Hartree): 0.2395
Electronic spatial extent r2 (Bohr^2): 938.499
Zero-point vibrational energy (Hartree): 0.124872
Internal energy at 0 K (Hartree): -400.720542
Internal energy at 298.15 K (Hartree): -400.71315
Enthalpy at 298.15 K (Hartree): -400.712206
Free energy at 298.15 K (Hartree): -400.75198
Heat capacity at 298.15 K (cal/mol K): 29.52
Atomization energy at 0 K (kcal/mol): -1658.372627583
Atomization energy at 298.15 K (kcal/mol): -1667.955317522
Atomization enthalpy at 298.15 K (kcal/mol): -1676.845237525
Atomization free energy at 298.15 K (kcal/mol): -1548.593693087