Molecule SMILES: CC12CC1OC1CC1C2
Rotational constants A, B, C (GHz): 2.95363, 1.51727, 1.25713
Dipole moment mu (Debye): 1.3963
Isotropic polarizability alpha (Bohr^3): 81.2
HOMO energy (Hartree): -0.2171
LUMO energy (Hartree): 0.0803
HOMO-LUMO gap (Hartree): 0.2974
Electronic spatial extent r2 (Bohr^2): 1090.4727
Zero-point vibrational energy (Hartree): 0.183556
Internal energy at 0 K (Hartree): -387.06123
Internal energy at 298.15 K (Hartree): -387.053087
Enthalpy at 298.15 K (Hartree): -387.052143
Free energy at 298.15 K (Hartree): -387.093813
Heat capacity at 298.15 K (cal/mol K): 32.735
Atomization energy at 0 K (kcal/mol): -2020.0763452911
Atomization energy at 298.15 K (kcal/mol): -2033.6311672001
Atomization enthalpy at 298.15 K (kcal/mol): -2045.486067228
Atomization free energy at 298.15 K (kcal/mol): -1877.8966110891