Molecule SMILES: CC12CC(CCO1)C2=O
Rotational constants A, B, C (GHz): 2.25858, 1.86213, 1.43448
Dipole moment mu (Debye): 3.1045
Isotropic polarizability alpha (Bohr^3): 75.22
HOMO energy (Hartree): -0.2214
LUMO energy (Hartree): -0.0169
HOMO-LUMO gap (Hartree): 0.2045
Electronic spatial extent r2 (Bohr^2): 1004.1262
Zero-point vibrational energy (Hartree): 0.159698
Internal energy at 0 K (Hartree): -423.032981
Internal energy at 298.15 K (Hartree): -423.024901
Enthalpy at 298.15 K (Hartree): -423.023957
Free energy at 298.15 K (Hartree): -423.065225
Heat capacity at 298.15 K (cal/mol K): 31.488
Atomization energy at 0 K (kcal/mol): -1866.0166107011
Atomization energy at 298.15 K (kcal/mol): -1877.8332326801
Atomization enthalpy at 298.15 K (kcal/mol): -1888.502140698
Atomization free energy at 298.15 K (kcal/mol): -1736.7390890481