Molecule SMILES: CC12CC1CC(CO)=C2
Rotational constants A, B, C (GHz): 3.18155, 1.09598, 0.92117
Dipole moment mu (Debye): 1.4683
Isotropic polarizability alpha (Bohr^3): 85.32
HOMO energy (Hartree): -0.2135
LUMO energy (Hartree): 0.0301
HOMO-LUMO gap (Hartree): 0.2436
Electronic spatial extent r2 (Bohr^2): 1346.1076
Zero-point vibrational energy (Hartree): 0.182164
Internal energy at 0 K (Hartree): -387.089861
Internal energy at 298.15 K (Hartree): -387.080728
Enthalpy at 298.15 K (Hartree): -387.079784
Free energy at 298.15 K (Hartree): -387.12355
Heat capacity at 298.15 K (cal/mol K): 34.953
Atomization energy at 0 K (kcal/mol): -2038.04255547
Atomization energy at 298.15 K (kcal/mol): -2050.9761434691
Atomization enthalpy at 298.15 K (kcal/mol): -2062.831043497
Atomization free energy at 298.15 K (kcal/mol): -1896.5568462221