Molecule SMILES: CC1CC23CC(CC12)O3
Rotational constants A, B, C (GHz): 3.45066, 1.42122, 1.23851
Dipole moment mu (Debye): 1.4364
Isotropic polarizability alpha (Bohr^3): 82.77
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0913
HOMO-LUMO gap (Hartree): 0.3249
Electronic spatial extent r2 (Bohr^2): 1099.5195
Zero-point vibrational energy (Hartree): 0.184156
Internal energy at 0 K (Hartree): -387.046442
Internal energy at 298.15 K (Hartree): -387.038982
Enthalpy at 298.15 K (Hartree): -387.038038
Free energy at 298.15 K (Hartree): -387.077862
Heat capacity at 298.15 K (cal/mol K): 31.236
Atomization energy at 0 K (kcal/mol): -2010.7967421991
Atomization energy at 298.15 K (kcal/mol): -2024.7801527551
Atomization enthalpy at 298.15 K (kcal/mol): -2036.635052783
Atomization free energy at 298.15 K (kcal/mol): -1867.8872150301