Molecule SMILES: CC12CC(O)(C1)CC2
Rotational constants A, B, C (GHz): 3.79877, 1.78986, 1.54038
Dipole moment mu (Debye): 1.3436
Isotropic polarizability alpha (Bohr^3): 74.44
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0779
HOMO-LUMO gap (Hartree): 0.3271
Electronic spatial extent r2 (Bohr^2): 911.7744
Zero-point vibrational energy (Hartree): 0.178026
Internal energy at 0 K (Hartree): -349.006908
Internal energy at 298.15 K (Hartree): -348.999369
Enthalpy at 298.15 K (Hartree): -348.998425
Free energy at 298.15 K (Hartree): -349.037851
Heat capacity at 298.15 K (cal/mol K): 30.978
Atomization energy at 0 K (kcal/mol): -1889.836852341
Atomization energy at 298.15 K (kcal/mol): -1902.8815094331
Atomization enthalpy at 298.15 K (kcal/mol): -1914.144040965
Atomization free energy at 298.15 K (kcal/mol): -1755.755121784