Molecule SMILES: CC1C2C(C)C1(C)C2=O
Rotational constants A, B, C (GHz): 2.12524, 1.40268, 1.38097
Dipole moment mu (Debye): 3.1955
Isotropic polarizability alpha (Bohr^3): 83.5
HOMO energy (Hartree): -0.2287
LUMO energy (Hartree): 0.0173
HOMO-LUMO gap (Hartree): 0.246
Electronic spatial extent r2 (Bohr^2): 1145.7115
Zero-point vibrational energy (Hartree): 0.180563
Internal energy at 0 K (Hartree): -387.06054
Internal energy at 298.15 K (Hartree): -387.050663
Enthalpy at 298.15 K (Hartree): -387.049719
Free energy at 298.15 K (Hartree): -387.095318
Heat capacity at 298.15 K (cal/mol K): 36.125
Atomization energy at 0 K (kcal/mol): -2019.6433640811
Atomization energy at 298.15 K (kcal/mol): -2032.1100853841
Atomization enthalpy at 298.15 K (kcal/mol): -2043.964985412
Atomization free energy at 298.15 K (kcal/mol): -1878.8410121341