Molecule SMILES: CC12CC(=CC1O2)C#C
Rotational constants A, B, C (GHz): 4.30707, 1.07757, 0.94719
Dipole moment mu (Debye): 1.7484
Isotropic polarizability alpha (Bohr^3): 84.2
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): -0.0333
HOMO-LUMO gap (Hartree): 0.1972
Electronic spatial extent r2 (Bohr^2): 1245.6576
Zero-point vibrational energy (Hartree): 0.134314
Internal energy at 0 K (Hartree): -384.658815
Internal energy at 298.15 K (Hartree): -384.650537
Enthalpy at 298.15 K (Hartree): -384.649592
Free energy at 298.15 K (Hartree): -384.691358
Heat capacity at 298.15 K (cal/mol K): 32.12
Atomization energy at 0 K (kcal/mol): -1768.2425508841
Atomization energy at 298.15 K (kcal/mol): -1778.1584481021
Atomization enthalpy at 298.15 K (kcal/mol): -1787.640736601
Atomization free energy at 298.15 K (kcal/mol): -1652.7796398661