Molecule SMILES: CC1C2CC(CO)C12O
Rotational constants A, B, C (GHz): 2.04081, 1.40351, 1.30341
Dipole moment mu (Debye): 2.5583
Isotropic polarizability alpha (Bohr^3): 78.53
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): 0.0644
HOMO-LUMO gap (Hartree): 0.292
Electronic spatial extent r2 (Bohr^2): 1158.891
Zero-point vibrational energy (Hartree): 0.181426
Internal energy at 0 K (Hartree): -424.185771
Internal energy at 298.15 K (Hartree): -424.176161
Enthalpy at 298.15 K (Hartree): -424.175217
Free energy at 298.15 K (Hartree): -424.219876
Heat capacity at 298.15 K (cal/mol K): 36.437
Atomization energy at 0 K (kcal/mol): -1961.5510908971
Atomization energy at 298.15 K (kcal/mol): -1974.1847295941
Atomization enthalpy at 298.15 K (kcal/mol): -1986.039629622
Atomization free energy at 298.15 K (kcal/mol): -1820.0704017211