Molecule SMILES: CC12CC3C1CC(O)C23
Rotational constants A, B, C (GHz): 2.59748, 1.69241, 1.41173
Dipole moment mu (Debye): 1.2982
Isotropic polarizability alpha (Bohr^3): 82.33
HOMO energy (Hartree): -0.259
LUMO energy (Hartree): 0.0773
HOMO-LUMO gap (Hartree): 0.3363
Electronic spatial extent r2 (Bohr^2): 1028.9478
Zero-point vibrational energy (Hartree): 0.183961
Internal energy at 0 K (Hartree): -387.061928
Internal energy at 298.15 K (Hartree): -387.054024
Enthalpy at 298.15 K (Hartree): -387.05308
Free energy at 298.15 K (Hartree): -387.093779
Heat capacity at 298.15 K (cal/mol K): 32.307
Atomization energy at 0 K (kcal/mol): -2020.5143465731
Atomization energy at 298.15 K (kcal/mol): -2034.2191431331
Atomization enthalpy at 298.15 K (kcal/mol): -2046.074043161
Atomization free energy at 298.15 K (kcal/mol): -1877.8752757831