Molecule SMILES: O=CC12CC1(CC2)C#C
Rotational constants A, B, C (GHz): 2.37516, 1.42253, 1.12
Dipole moment mu (Debye): 2.8196
Isotropic polarizability alpha (Bohr^3): 83.17
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): -0.032
HOMO-LUMO gap (Hartree): 0.2079
Electronic spatial extent r2 (Bohr^2): 1133.7244
Zero-point vibrational energy (Hartree): 0.134176
Internal energy at 0 K (Hartree): -384.646185
Internal energy at 298.15 K (Hartree): -384.637686
Enthalpy at 298.15 K (Hartree): -384.636742
Free energy at 298.15 K (Hartree): -384.679315
Heat capacity at 298.15 K (cal/mol K): 32.141
Atomization energy at 0 K (kcal/mol): -1760.3171122141
Atomization energy at 298.15 K (kcal/mol): -1770.0943299431
Atomization enthalpy at 298.15 K (kcal/mol): -1779.577245951
Atomization free energy at 298.15 K (kcal/mol): -1645.222548979