Molecule SMILES: CC1CCC(O)C11CO1
Rotational constants A, B, C (GHz): 1.96522, 1.75472, 1.21862
Dipole moment mu (Debye): 2.0367
Isotropic polarizability alpha (Bohr^3): 77.41
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0594
HOMO-LUMO gap (Hartree): 0.3068
Electronic spatial extent r2 (Bohr^2): 1128.2948
Zero-point vibrational energy (Hartree): 0.182332
Internal energy at 0 K (Hartree): -424.218271
Internal energy at 298.15 K (Hartree): -424.209266
Enthalpy at 298.15 K (Hartree): -424.208322
Free energy at 298.15 K (Hartree): -424.252254
Heat capacity at 298.15 K (cal/mol K): 34.716
Atomization energy at 0 K (kcal/mol): -1981.9451333971
Atomization energy at 298.15 K (kcal/mol): -1994.9584150391
Atomization enthalpy at 298.15 K (kcal/mol): -2006.8133150671
Atomization free energy at 298.15 K (kcal/mol): -1840.3878881231