Molecule SMILES: CC12CC(O)C3CC1C23
Rotational constants A, B, C (GHz): 2.93417, 1.55428, 1.23664
Dipole moment mu (Debye): 1.3917
Isotropic polarizability alpha (Bohr^3): 81.24
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0766
HOMO-LUMO gap (Hartree): 0.3218
Electronic spatial extent r2 (Bohr^2): 1082.7534
Zero-point vibrational energy (Hartree): 0.183999
Internal energy at 0 K (Hartree): -387.074338
Internal energy at 298.15 K (Hartree): -387.066344
Enthalpy at 298.15 K (Hartree): -387.0654
Free energy at 298.15 K (Hartree): -387.106236
Heat capacity at 298.15 K (cal/mol K): 32.729
Atomization energy at 0 K (kcal/mol): -2028.3017332631
Atomization energy at 298.15 K (kcal/mol): -2041.9500540131
Atomization enthalpy at 298.15 K (kcal/mol): -2053.804954041
Atomization free energy at 298.15 K (kcal/mol): -1885.6921553961