Molecule SMILES: CC12CC1CC(O2)C#C
Rotational constants A, B, C (GHz): 3.5232, 1.18055, 1.01242
Dipole moment mu (Debye): 1.4972
Isotropic polarizability alpha (Bohr^3): 81.62
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): 0.0353
HOMO-LUMO gap (Hartree): 0.2683
Electronic spatial extent r2 (Bohr^2): 1223.5484
Zero-point vibrational energy (Hartree): 0.158138
Internal energy at 0 K (Hartree): -385.849036
Internal energy at 298.15 K (Hartree): -385.840458
Enthalpy at 298.15 K (Hartree): -385.839514
Free energy at 298.15 K (Hartree): -385.881966
Heat capacity at 298.15 K (cal/mol K): 33.519
Atomization energy at 0 K (kcal/mol): -1887.2653204591
Atomization energy at 298.15 K (kcal/mol): -1898.7700704651
Atomization enthalpy at 298.15 K (kcal/mol): -1909.438978483
Atomization free energy at 298.15 K (kcal/mol): -1758.6742936521