Molecule SMILES: CCC1C(C)C(=O)C1C
Rotational constants A, B, C (GHz): 2.00135, 1.41899, 0.95764
Dipole moment mu (Debye): 2.712
Isotropic polarizability alpha (Bohr^3): 85.95
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): -0.0113
HOMO-LUMO gap (Hartree): 0.2205
Electronic spatial extent r2 (Bohr^2): 1340.6479
Zero-point vibrational energy (Hartree): 0.203774
Internal energy at 0 K (Hartree): -388.313415
Internal energy at 298.15 K (Hartree): -388.302967
Enthalpy at 298.15 K (Hartree): -388.302022
Free energy at 298.15 K (Hartree): -388.348722
Heat capacity at 298.15 K (cal/mol K): 38.389
Atomization energy at 0 K (kcal/mol): -2177.9820825421
Atomization energy at 298.15 K (kcal/mol): -2191.8676016941
Atomization enthalpy at 298.15 K (kcal/mol): -2204.907866223
Atomization free energy at 298.15 K (kcal/mol): -2024.1407210841