Molecule SMILES: CC12CC1(C)OC(=O)C2
Rotational constants A, B, C (GHz): 2.62892, 1.51366, 1.16788
Dipole moment mu (Debye): 4.3834
Isotropic polarizability alpha (Bohr^3): 75.36
HOMO energy (Hartree): -0.2625
LUMO energy (Hartree): 0.013
HOMO-LUMO gap (Hartree): 0.2755
Electronic spatial extent r2 (Bohr^2): 1112.1262
Zero-point vibrational energy (Hartree): 0.158297
Internal energy at 0 K (Hartree): -423.074109
Internal energy at 298.15 K (Hartree): -423.065533
Enthalpy at 298.15 K (Hartree): -423.064589
Free energy at 298.15 K (Hartree): -423.106874
Heat capacity at 298.15 K (cal/mol K): 33.138
Atomization energy at 0 K (kcal/mol): -1891.8248008531
Atomization energy at 298.15 K (kcal/mol): -1903.3301783681
Atomization enthalpy at 298.15 K (kcal/mol): -1913.9990863861
Atomization free energy at 298.15 K (kcal/mol): -1762.8742113891