Molecule SMILES: CC12CC1C1CC(O)C21
Rotational constants A, B, C (GHz): 2.60685, 1.56327, 1.31922
Dipole moment mu (Debye): 1.187
Isotropic polarizability alpha (Bohr^3): 81.95
HOMO energy (Hartree): -0.2236
LUMO energy (Hartree): 0.0678
HOMO-LUMO gap (Hartree): 0.2914
Electronic spatial extent r2 (Bohr^2): 1080.5657
Zero-point vibrational energy (Hartree): 0.182779
Internal energy at 0 K (Hartree): -387.036111
Internal energy at 298.15 K (Hartree): -387.027819
Enthalpy at 298.15 K (Hartree): -387.026875
Free energy at 298.15 K (Hartree): -387.068353
Heat capacity at 298.15 K (cal/mol K): 33.578
Atomization energy at 0 K (kcal/mol): -2004.3139467201
Atomization energy at 298.15 K (kcal/mol): -2017.7752697881
Atomization enthalpy at 298.15 K (kcal/mol): -2029.630169816
Atomization free energy at 298.15 K (kcal/mol): -1861.9202319491