Molecule SMILES: CC1CCC(O)CC1C
Rotational constants A, B, C (GHz): 2.21666, 1.29644, 0.98215
Dipole moment mu (Debye): 1.4569
Isotropic polarizability alpha (Bohr^3): 88.17
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): 0.0738
HOMO-LUMO gap (Hartree): 0.3309
Electronic spatial extent r2 (Bohr^2): 1345.2194
Zero-point vibrational energy (Hartree): 0.230249
Internal energy at 0 K (Hartree): -389.520616
Internal energy at 298.15 K (Hartree): -389.510951
Enthalpy at 298.15 K (Hartree): -389.510007
Free energy at 298.15 K (Hartree): -389.554223
Heat capacity at 298.15 K (cal/mol K): 38.475
Atomization energy at 0 K (kcal/mol): -2307.6599549371
Atomization energy at 298.15 K (kcal/mol): -2323.8139191241
Atomization enthalpy at 298.15 K (kcal/mol): -2338.040803172
Atomization free energy at 298.15 K (kcal/mol): -2139.380866407