Molecule SMILES: CC12CC=CC1(CO)O2
Rotational constants A, B, C (GHz): 2.54479, 1.53171, 1.11616
Dipole moment mu (Debye): 2.1975
Isotropic polarizability alpha (Bohr^3): 75.97
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0028
HOMO-LUMO gap (Hartree): 0.2478
Electronic spatial extent r2 (Bohr^2): 1132.593
Zero-point vibrational energy (Hartree): 0.158084
Internal energy at 0 K (Hartree): -423.019455
Internal energy at 298.15 K (Hartree): -423.010687
Enthalpy at 298.15 K (Hartree): -423.009743
Free energy at 298.15 K (Hartree): -423.052801
Heat capacity at 298.15 K (cal/mol K): 33.533
Atomization energy at 0 K (kcal/mol): -1857.5289239671
Atomization energy at 298.15 K (kcal/mol): -1868.9138197541
Atomization enthalpy at 298.15 K (kcal/mol): -1879.5827277721
Atomization free energy at 298.15 K (kcal/mol): -1728.9429172321