Molecule SMILES: CCC12CC1C(C)C2=O
Rotational constants A, B, C (GHz): 2.91381, 1.24874, 1.00474
Dipole moment mu (Debye): 2.9341
Isotropic polarizability alpha (Bohr^3): 83.66
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): -0.0066
HOMO-LUMO gap (Hartree): 0.225
Electronic spatial extent r2 (Bohr^2): 1278.3435
Zero-point vibrational energy (Hartree): 0.181289
Internal energy at 0 K (Hartree): -387.096018
Internal energy at 298.15 K (Hartree): -387.086506
Enthalpy at 298.15 K (Hartree): -387.085562
Free energy at 298.15 K (Hartree): -387.130422
Heat capacity at 298.15 K (cal/mol K): 35.336
Atomization energy at 0 K (kcal/mol): -2041.9061283831
Atomization energy at 298.15 K (kcal/mol): -2054.6018904711
Atomization enthalpy at 298.15 K (kcal/mol): -2066.456790499
Atomization free energy at 298.15 K (kcal/mol): -1900.8690880701