Molecule SMILES: CC1(CC1)C2CC(=O)C2
Rotational constants A, B, C (GHz): 3.85384, 0.9166, 0.90907
Dipole moment mu (Debye): 2.9832
Isotropic polarizability alpha (Bohr^3): 83.13
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): -0.016
HOMO-LUMO gap (Hartree): 0.2218
Electronic spatial extent r2 (Bohr^2): 1385.0453
Zero-point vibrational energy (Hartree): 0.180985
Internal energy at 0 K (Hartree): -387.090073
Internal energy at 298.15 K (Hartree): -387.080954
Enthalpy at 298.15 K (Hartree): -387.08001
Free energy at 298.15 K (Hartree): -387.124409
Heat capacity at 298.15 K (cal/mol K): 34.975
Atomization energy at 0 K (kcal/mol): -2038.1755873781
Atomization energy at 298.15 K (kcal/mol): -2051.1179605031
Atomization enthalpy at 298.15 K (kcal/mol): -2062.972860531
Atomization free energy at 298.15 K (kcal/mol): -1897.0958764531