Molecule SMILES: CC1C2OC2CC11CC1
Rotational constants A, B, C (GHz): 2.46415, 1.73978, 1.27122
Dipole moment mu (Debye): 1.7203
Isotropic polarizability alpha (Bohr^3): 80.97
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): 0.0859
HOMO-LUMO gap (Hartree): 0.3377
Electronic spatial extent r2 (Bohr^2): 1070.5682
Zero-point vibrational energy (Hartree): 0.183442
Internal energy at 0 K (Hartree): -387.075412
Internal energy at 298.15 K (Hartree): -387.067374
Enthalpy at 298.15 K (Hartree): -387.06643
Free energy at 298.15 K (Hartree): -387.107656
Heat capacity at 298.15 K (cal/mol K): 32.526
Atomization energy at 0 K (kcal/mol): -2028.975677929
Atomization energy at 298.15 K (kcal/mol): -2042.596388283
Atomization enthalpy at 298.15 K (kcal/mol): -2054.451288311
Atomization free energy at 298.15 K (kcal/mol): -1886.583218176