Molecule SMILES: O=CC#CC1C2CC1C2
Rotational constants A, B, C (GHz): 5.63524, 0.73474, 0.7034
Dipole moment mu (Debye): 3.8198
Isotropic polarizability alpha (Bohr^3): 87.18
HOMO energy (Hartree): -0.2624
LUMO energy (Hartree): -0.0602
HOMO-LUMO gap (Hartree): 0.2022
Electronic spatial extent r2 (Bohr^2): 1588.8649
Zero-point vibrational energy (Hartree): 0.135966
Internal energy at 0 K (Hartree): -384.615527
Internal energy at 298.15 K (Hartree): -384.607391
Enthalpy at 298.15 K (Hartree): -384.606447
Free energy at 298.15 K (Hartree): -384.649795
Heat capacity at 298.15 K (cal/mol K): 29.445
Atomization energy at 0 K (kcal/mol): -1741.078941292
Atomization energy at 298.15 K (kcal/mol): -1751.083944788
Atomization enthalpy at 298.15 K (kcal/mol): -1760.566860796
Atomization free energy at 298.15 K (kcal/mol): -1626.698483299