Molecule SMILES: O=CC(CC1CC1)C#C
Rotational constants A, B, C (GHz): 2.61999, 1.03317, 0.79083
Dipole moment mu (Debye): 2.3514
Isotropic polarizability alpha (Bohr^3): 82.7
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): -0.0288
HOMO-LUMO gap (Hartree): 0.2202
Electronic spatial extent r2 (Bohr^2): 1446.6285
Zero-point vibrational energy (Hartree): 0.156294
Internal energy at 0 K (Hartree): -385.84891
Internal energy at 298.15 K (Hartree): -385.839114
Enthalpy at 298.15 K (Hartree): -385.83817
Free energy at 298.15 K (Hartree): -385.884617
Heat capacity at 298.15 K (cal/mol K): 35.179
Atomization energy at 0 K (kcal/mol): -1887.186254325
Atomization energy at 298.15 K (kcal/mol): -1897.926698369
Atomization enthalpy at 298.15 K (kcal/mol): -1908.595606387
Atomization free energy at 298.15 K (kcal/mol): -1760.337820011