Molecule SMILES: CC12CC3OC3(C)C1O2
Rotational constants A, B, C (GHz): 3.16332, 1.47964, 1.23541
Dipole moment mu (Debye): 0.403
Isotropic polarizability alpha (Bohr^3): 74.29
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): 0.0769
HOMO-LUMO gap (Hartree): 0.3324
Electronic spatial extent r2 (Bohr^2): 1077.7365
Zero-point vibrational energy (Hartree): 0.158059
Internal energy at 0 K (Hartree): -423.015418
Internal energy at 298.15 K (Hartree): -423.007147
Enthalpy at 298.15 K (Hartree): -423.006203
Free energy at 298.15 K (Hartree): -423.047696
Heat capacity at 298.15 K (cal/mol K): 32.41
Atomization energy at 0 K (kcal/mol): -1854.9956701341
Atomization energy at 298.15 K (kcal/mol): -1866.692437894
Atomization enthalpy at 298.15 K (kcal/mol): -1877.3613459121
Atomization free energy at 298.15 K (kcal/mol): -1725.739483787