Molecule SMILES: CC1C2CCC22OCC12
Rotational constants A, B, C (GHz): 2.36544, 1.8678, 1.24032
Dipole moment mu (Debye): 1.6348
Isotropic polarizability alpha (Bohr^3): 81.94
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): 0.0758
HOMO-LUMO gap (Hartree): 0.3021
Electronic spatial extent r2 (Bohr^2): 1078.4863
Zero-point vibrational energy (Hartree): 0.183501
Internal energy at 0 K (Hartree): -387.043705
Internal energy at 298.15 K (Hartree): -387.035766
Enthalpy at 298.15 K (Hartree): -387.034822
Free energy at 298.15 K (Hartree): -387.075989
Heat capacity at 298.15 K (cal/mol K): 31.779
Atomization energy at 0 K (kcal/mol): -2009.0792500661
Atomization energy at 298.15 K (kcal/mol): -2022.7620838111
Atomization enthalpy at 298.15 K (kcal/mol): -2034.616983839
Atomization free energy at 298.15 K (kcal/mol): -1866.7118906731