Molecule SMILES: CC1C2(C)CC1(C2)C=O
Rotational constants A, B, C (GHz): 2.77617, 1.26472, 1.06318
Dipole moment mu (Debye): 3.0281
Isotropic polarizability alpha (Bohr^3): 84.93
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): -0.0245
HOMO-LUMO gap (Hartree): 0.2175
Electronic spatial extent r2 (Bohr^2): 1228.2066
Zero-point vibrational energy (Hartree): 0.180941
Internal energy at 0 K (Hartree): -387.061702
Internal energy at 298.15 K (Hartree): -387.052402
Enthalpy at 298.15 K (Hartree): -387.051458
Free energy at 298.15 K (Hartree): -387.095713
Heat capacity at 298.15 K (cal/mol K): 35.03
Atomization energy at 0 K (kcal/mol): -2020.3725295391
Atomization energy at 298.15 K (kcal/mol): -2033.2013235351
Atomization enthalpy at 298.15 K (kcal/mol): -2045.056223563
Atomization free energy at 298.15 K (kcal/mol): -1879.0888781891