Molecule SMILES: CC12CC(C1)C1C(O)C21
Rotational constants A, B, C (GHz): 2.61941, 1.61026, 1.38453
Dipole moment mu (Debye): 1.4187
Isotropic polarizability alpha (Bohr^3): 82.05
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0723
HOMO-LUMO gap (Hartree): 0.3105
Electronic spatial extent r2 (Bohr^2): 1048.3881
Zero-point vibrational energy (Hartree): 0.184076
Internal energy at 0 K (Hartree): -387.046241
Internal energy at 298.15 K (Hartree): -387.038404
Enthalpy at 298.15 K (Hartree): -387.03746
Free energy at 298.15 K (Hartree): -387.077934
Heat capacity at 298.15 K (cal/mol K): 32.608
Atomization energy at 0 K (kcal/mol): -2010.6706128901
Atomization energy at 298.15 K (kcal/mol): -2024.4174525531
Atomization enthalpy at 298.15 K (kcal/mol): -2036.272352581
Atomization free energy at 298.15 K (kcal/mol): -1867.9323956781