Molecule SMILES: CC12CC1OC2CCO
Rotational constants A, B, C (GHz): 3.36617, 0.88318, 0.80822
Dipole moment mu (Debye): 2.357
Isotropic polarizability alpha (Bohr^3): 78.81
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0754
HOMO-LUMO gap (Hartree): 0.3083
Electronic spatial extent r2 (Bohr^2): 1501.8667
Zero-point vibrational energy (Hartree): 0.180955
Internal energy at 0 K (Hartree): -424.181603
Internal energy at 298.15 K (Hartree): -424.172005
Enthalpy at 298.15 K (Hartree): -424.171061
Free energy at 298.15 K (Hartree): -424.216361
Heat capacity at 298.15 K (cal/mol K): 35.577
Atomization energy at 0 K (kcal/mol): -1958.9356333851
Atomization energy at 298.15 K (kcal/mol): -1971.57680219
Atomization enthalpy at 298.15 K (kcal/mol): -1983.4317022181
Atomization free energy at 298.15 K (kcal/mol): -1817.864707586