Molecule SMILES: CC12OC1C1(C)CC2C1
Rotational constants A, B, C (GHz): 3.06578, 1.51002, 1.35667
Dipole moment mu (Debye): 1.8059
Isotropic polarizability alpha (Bohr^3): 81.53
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0901
HOMO-LUMO gap (Hartree): 0.3338
Electronic spatial extent r2 (Bohr^2): 1065.8894
Zero-point vibrational energy (Hartree): 0.18272
Internal energy at 0 K (Hartree): -387.060587
Internal energy at 298.15 K (Hartree): -387.052547
Enthalpy at 298.15 K (Hartree): -387.051603
Free energy at 298.15 K (Hartree): -387.092402
Heat capacity at 298.15 K (cal/mol K): 33.013
Atomization energy at 0 K (kcal/mol): -2019.672857004
Atomization energy at 298.15 K (kcal/mol): -2033.29231234
Atomization enthalpy at 298.15 K (kcal/mol): -2045.147212368
Atomization free energy at 298.15 K (kcal/mol): -1877.01119589