Molecule SMILES: CC12CC3C(O1)C3C=C2
Rotational constants A, B, C (GHz): 2.94052, 1.91883, 1.63986
Dipole moment mu (Debye): 1.2071
Isotropic polarizability alpha (Bohr^3): 78.22
HOMO energy (Hartree): -0.2234
LUMO energy (Hartree): 0.0179
HOMO-LUMO gap (Hartree): 0.2413
Electronic spatial extent r2 (Bohr^2): 910.5012
Zero-point vibrational energy (Hartree): 0.161502
Internal energy at 0 K (Hartree): -385.902272
Internal energy at 298.15 K (Hartree): -385.895455
Enthalpy at 298.15 K (Hartree): -385.894511
Free energy at 298.15 K (Hartree): -385.932779
Heat capacity at 298.15 K (cal/mol K): 29.435
Atomization energy at 0 K (kcal/mol): -1920.671389583
Atomization energy at 298.15 K (kcal/mol): -1933.2811829381
Atomization enthalpy at 298.15 K (kcal/mol): -1943.950090956
Atomization free energy at 298.15 K (kcal/mol): -1790.559908469