Molecule SMILES: C1C2CC1C1CCC2O1
Rotational constants A, B, C (GHz): 2.82135, 1.87483, 1.8374
Dipole moment mu (Debye): 1.266
Isotropic polarizability alpha (Bohr^3): 79.5
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.0817
HOMO-LUMO gap (Hartree): 0.325
Electronic spatial extent r2 (Bohr^2): 904.1116
Zero-point vibrational energy (Hartree): 0.188438
Internal energy at 0 K (Hartree): -387.080037
Internal energy at 298.15 K (Hartree): -387.073929
Enthalpy at 298.15 K (Hartree): -387.072985
Free energy at 298.15 K (Hartree): -387.10999
Heat capacity at 298.15 K (cal/mol K): 27.746
Atomization energy at 0 K (kcal/mol): -2031.8779070541
Atomization energy at 298.15 K (kcal/mol): -2046.7097097781
Atomization enthalpy at 298.15 K (kcal/mol): -2058.564609806
Atomization free energy at 298.15 K (kcal/mol): -1888.0478241821