Molecule SMILES: OC12CC1C1CC2CO1
Rotational constants A, B, C (GHz): 2.93204, 1.71733, 1.5949
Dipole moment mu (Debye): 1.5113
Isotropic polarizability alpha (Bohr^3): 73.16
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0791
HOMO-LUMO gap (Hartree): 0.3235
Electronic spatial extent r2 (Bohr^2): 927.1701
Zero-point vibrational energy (Hartree): 0.161779
Internal energy at 0 K (Hartree): -423.005164
Internal energy at 298.15 K (Hartree): -422.998295
Enthalpy at 298.15 K (Hartree): -422.997351
Free energy at 298.15 K (Hartree): -423.03585
Heat capacity at 298.15 K (cal/mol K): 29.449
Atomization energy at 0 K (kcal/mol): -1848.5611928481
Atomization energy at 298.15 K (kcal/mol): -1861.137728226
Atomization enthalpy at 298.15 K (kcal/mol): -1871.806636244
Atomization free energy at 298.15 K (kcal/mol): -1718.3060121731