Molecule SMILES: CC12CC1C(O)C=CC2
Rotational constants A, B, C (GHz): 2.62685, 1.48729, 1.10745
Dipole moment mu (Debye): 1.8308
Isotropic polarizability alpha (Bohr^3): 83.43
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.0176
HOMO-LUMO gap (Hartree): 0.2639
Electronic spatial extent r2 (Bohr^2): 1163.1492
Zero-point vibrational energy (Hartree): 0.183457
Internal energy at 0 K (Hartree): -387.097164
Internal energy at 298.15 K (Hartree): -387.088614
Enthalpy at 298.15 K (Hartree): -387.087669
Free energy at 298.15 K (Hartree): -387.129725
Heat capacity at 298.15 K (cal/mol K): 34.234
Atomization energy at 0 K (kcal/mol): -2042.6252536971
Atomization energy at 298.15 K (kcal/mol): -2055.9246794431
Atomization enthalpy at 298.15 K (kcal/mol): -2067.778951962
Atomization free energy at 298.15 K (kcal/mol): -1900.4317142971