Molecule SMILES: CC12CC1CC2(C)C=O
Rotational constants A, B, C (GHz): 2.21545, 1.49937, 1.38485
Dipole moment mu (Debye): 2.4098
Isotropic polarizability alpha (Bohr^3): 82.69
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): -0.0222
HOMO-LUMO gap (Hartree): 0.2254
Electronic spatial extent r2 (Bohr^2): 1104.5147
Zero-point vibrational energy (Hartree): 0.180575
Internal energy at 0 K (Hartree): -387.080261
Internal energy at 298.15 K (Hartree): -387.070959
Enthalpy at 298.15 K (Hartree): -387.070015
Free energy at 298.15 K (Hartree): -387.113872
Heat capacity at 298.15 K (cal/mol K): 35.515
Atomization energy at 0 K (kcal/mol): -2032.0184690701
Atomization energy at 298.15 K (kcal/mol): -2044.8460080481
Atomization enthalpy at 298.15 K (kcal/mol): -2056.700908076
Atomization free energy at 298.15 K (kcal/mol): -1890.4838141201