Molecule SMILES: COC12CC1C1CCC21
Rotational constants A, B, C (GHz): 3.3026, 1.32129, 1.16734
Dipole moment mu (Debye): 0.9205
Isotropic polarizability alpha (Bohr^3): 81.81
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): 0.0852
HOMO-LUMO gap (Hartree): 0.3157
Electronic spatial extent r2 (Bohr^2): 1151.4934
Zero-point vibrational energy (Hartree): 0.182705
Internal energy at 0 K (Hartree): -387.023675
Internal energy at 298.15 K (Hartree): -387.015438
Enthalpy at 298.15 K (Hartree): -387.014493
Free energy at 298.15 K (Hartree): -387.05638
Heat capacity at 298.15 K (cal/mol K): 32.587
Atomization energy at 0 K (kcal/mol): -1996.5102447961
Atomization energy at 298.15 K (kcal/mol): -2010.0060808591
Atomization enthalpy at 298.15 K (kcal/mol): -2021.860353378
Atomization free energy at 298.15 K (kcal/mol): -1854.4070666921