Molecule SMILES: CC12CC(CO)=CC1O2
Rotational constants A, B, C (GHz): 4.22946, 0.99756, 0.88734
Dipole moment mu (Debye): 2.7271
Isotropic polarizability alpha (Bohr^3): 77.28
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): 0.0099
HOMO-LUMO gap (Hartree): 0.2403
Electronic spatial extent r2 (Bohr^2): 1341.4442
Zero-point vibrational energy (Hartree): 0.157716
Internal energy at 0 K (Hartree): -423.016614
Internal energy at 298.15 K (Hartree): -423.007642
Enthalpy at 298.15 K (Hartree): -423.006698
Free energy at 298.15 K (Hartree): -423.050277
Heat capacity at 298.15 K (cal/mol K): 33.598
Atomization energy at 0 K (kcal/mol): -1855.7461708981
Atomization energy at 298.15 K (kcal/mol): -1867.003054849
Atomization enthalpy at 298.15 K (kcal/mol): -1877.671962867
Atomization free energy at 298.15 K (kcal/mol): -1727.3590845161