Molecule SMILES: CCC1CC(=O)C1CC
Rotational constants A, B, C (GHz): 2.38586, 1.09535, 0.84023
Dipole moment mu (Debye): 2.7442
Isotropic polarizability alpha (Bohr^3): 86.54
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): -0.0155
HOMO-LUMO gap (Hartree): 0.2193
Electronic spatial extent r2 (Bohr^2): 1486.9501
Zero-point vibrational energy (Hartree): 0.204008
Internal energy at 0 K (Hartree): -388.313179
Internal energy at 298.15 K (Hartree): -388.302914
Enthalpy at 298.15 K (Hartree): -388.30197
Free energy at 298.15 K (Hartree): -388.348816
Heat capacity at 298.15 K (cal/mol K): 37.678
Atomization energy at 0 K (kcal/mol): -2177.833990418
Atomization energy at 298.15 K (kcal/mol): -2191.8343437171
Atomization enthalpy at 298.15 K (kcal/mol): -2204.875235755
Atomization free energy at 298.15 K (kcal/mol): -2024.1997069301