Molecule SMILES: CC12CC3CC(O1)C3O2
Rotational constants A, B, C (GHz): 3.22792, 1.7541, 1.68777
Dipole moment mu (Debye): 1.4447
Isotropic polarizability alpha (Bohr^3): 73.11
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): 0.0858
HOMO-LUMO gap (Hartree): 0.3362
Electronic spatial extent r2 (Bohr^2): 909.5132
Zero-point vibrational energy (Hartree): 0.161612
Internal energy at 0 K (Hartree): -423.040164
Internal energy at 298.15 K (Hartree): -423.033432
Enthalpy at 298.15 K (Hartree): -423.032487
Free energy at 298.15 K (Hartree): -423.070786
Heat capacity at 298.15 K (cal/mol K): 28.601
Atomization energy at 0 K (kcal/mol): -1870.5240078481
Atomization energy at 298.15 K (kcal/mol): -1883.1865119591
Atomization enthalpy at 298.15 K (kcal/mol): -1893.854792468
Atomization free energy at 298.15 K (kcal/mol): -1740.2286665971