Molecule SMILES: CC12CC(C)(O1)C21CC1
Rotational constants A, B, C (GHz): 2.04224, 1.89076, 1.28975
Dipole moment mu (Debye): 1.6317
Isotropic polarizability alpha (Bohr^3): 83.81
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): 0.0877
HOMO-LUMO gap (Hartree): 0.312
Electronic spatial extent r2 (Bohr^2): 1102.2957
Zero-point vibrational energy (Hartree): 0.180023
Internal energy at 0 K (Hartree): -387.021534
Internal energy at 298.15 K (Hartree): -387.01246
Enthalpy at 298.15 K (Hartree): -387.011516
Free energy at 298.15 K (Hartree): -387.054527
Heat capacity at 298.15 K (cal/mol K): 35.555
Atomization energy at 0 K (kcal/mol): -1995.166748027
Atomization energy at 298.15 K (kcal/mol): -2008.137359057
Atomization enthalpy at 298.15 K (kcal/mol): -2019.992259085
Atomization free energy at 298.15 K (kcal/mol): -1853.2442925151