Molecule SMILES: CC12CC1C(CO)C=C2
Rotational constants A, B, C (GHz): 3.97273, 1.04908, 0.93474
Dipole moment mu (Debye): 1.3444
Isotropic polarizability alpha (Bohr^3): 84.14
HOMO energy (Hartree): -0.2232
LUMO energy (Hartree): 0.0238
HOMO-LUMO gap (Hartree): 0.247
Electronic spatial extent r2 (Bohr^2): 1322.3111
Zero-point vibrational energy (Hartree): 0.182653
Internal energy at 0 K (Hartree): -387.085562
Internal energy at 298.15 K (Hartree): -387.076604
Enthalpy at 298.15 K (Hartree): -387.07566
Free energy at 298.15 K (Hartree): -387.118898
Heat capacity at 298.15 K (cal/mol K): 34.655
Atomization energy at 0 K (kcal/mol): -2035.344894279
Atomization energy at 298.15 K (kcal/mol): -2048.3882963531
Atomization enthalpy at 298.15 K (kcal/mol): -2060.243196381
Atomization free energy at 298.15 K (kcal/mol): -1893.6376743541