Molecule SMILES: CCC1(CC1)CC(=O)C
Rotational constants A, B, C (GHz): 2.06308, 1.32982, 0.95621
Dipole moment mu (Debye): 2.5431
Isotropic polarizability alpha (Bohr^3): 85.7
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): -0.0113
HOMO-LUMO gap (Hartree): 0.226
Electronic spatial extent r2 (Bohr^2): 1348.821
Zero-point vibrational energy (Hartree): 0.203305
Internal energy at 0 K (Hartree): -388.307483
Internal energy at 298.15 K (Hartree): -388.296929
Enthalpy at 298.15 K (Hartree): -388.295985
Free energy at 298.15 K (Hartree): -388.343905
Heat capacity at 298.15 K (cal/mol K): 38.649
Atomization energy at 0 K (kcal/mol): -2174.2596991541
Atomization energy at 298.15 K (kcal/mol): -2188.0787023521
Atomization enthalpy at 298.15 K (kcal/mol): -2201.11959439
Atomization free energy at 298.15 K (kcal/mol): -2021.1180102311