Molecule SMILES: CC1CCC2(CC12)C=O
Rotational constants A, B, C (GHz): 3.50582, 1.1214, 0.99282
Dipole moment mu (Debye): 3.1686
Isotropic polarizability alpha (Bohr^3): 83.96
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): -0.0125
HOMO-LUMO gap (Hartree): 0.2314
Electronic spatial extent r2 (Bohr^2): 1269.3191
Zero-point vibrational energy (Hartree): 0.183079
Internal energy at 0 K (Hartree): -387.117399
Internal energy at 298.15 K (Hartree): -387.108771
Enthalpy at 298.15 K (Hartree): -387.107827
Free energy at 298.15 K (Hartree): -387.150477
Heat capacity at 298.15 K (cal/mol K): 33.454
Atomization energy at 0 K (kcal/mol): -2055.322898312
Atomization energy at 298.15 K (kcal/mol): -2068.5733783561
Atomization enthalpy at 298.15 K (kcal/mol): -2080.428278384
Atomization free energy at 298.15 K (kcal/mol): -1913.4537810651