Molecule SMILES: CC1C2COC2C11CC1
Rotational constants A, B, C (GHz): 2.36092, 1.70716, 1.27286
Dipole moment mu (Debye): 1.7576
Isotropic polarizability alpha (Bohr^3): 82.02
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0718
HOMO-LUMO gap (Hartree): 0.3079
Electronic spatial extent r2 (Bohr^2): 1087.7379
Zero-point vibrational energy (Hartree): 0.18273
Internal energy at 0 K (Hartree): -387.04157
Internal energy at 298.15 K (Hartree): -387.033209
Enthalpy at 298.15 K (Hartree): -387.032265
Free energy at 298.15 K (Hartree): -387.074715
Heat capacity at 298.15 K (cal/mol K): 32.638
Atomization energy at 0 K (kcal/mol): -2007.739518351
Atomization energy at 298.15 K (kcal/mol): -2021.1575432981
Atomization enthalpy at 298.15 K (kcal/mol): -2033.012443326
Atomization free energy at 298.15 K (kcal/mol): -1865.9124442071