Molecule SMILES: CC12CC3C(O1)C3C2O
Rotational constants A, B, C (GHz): 2.45166, 2.07819, 1.57686
Dipole moment mu (Debye): 1.6566
Isotropic polarizability alpha (Bohr^3): 72.58
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.0825
HOMO-LUMO gap (Hartree): 0.3173
Electronic spatial extent r2 (Bohr^2): 923.5859
Zero-point vibrational energy (Hartree): 0.160962
Internal energy at 0 K (Hartree): -423.031846
Internal energy at 298.15 K (Hartree): -423.024548
Enthalpy at 298.15 K (Hartree): -423.023604
Free energy at 298.15 K (Hartree): -423.062966
Heat capacity at 298.15 K (cal/mol K): 30.464
Atomization energy at 0 K (kcal/mol): -1865.304387986
Atomization energy at 298.15 K (kcal/mol): -1877.611722003
Atomization enthalpy at 298.15 K (kcal/mol): -1888.280630021
Atomization free energy at 298.15 K (kcal/mol): -1735.3215462171