Molecule SMILES: COC1CCC11OC1C
Rotational constants A, B, C (GHz): 2.22025, 1.42599, 1.00429
Dipole moment mu (Debye): 2.4895
Isotropic polarizability alpha (Bohr^3): 80.2
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): 0.0676
HOMO-LUMO gap (Hartree): 0.3155
Electronic spatial extent r2 (Bohr^2): 1273.7468
Zero-point vibrational energy (Hartree): 0.180133
Internal energy at 0 K (Hartree): -424.187884
Internal energy at 298.15 K (Hartree): -424.178223
Enthalpy at 298.15 K (Hartree): -424.177279
Free energy at 298.15 K (Hartree): -424.222608
Heat capacity at 298.15 K (cal/mol K): 35.38
Atomization energy at 0 K (kcal/mol): -1962.8770174141
Atomization energy at 298.15 K (kcal/mol): -1975.4786531521
Atomization enthalpy at 298.15 K (kcal/mol): -1987.33355318
Atomization free energy at 298.15 K (kcal/mol): -1821.784756309