Molecule SMILES: CC12CC1C(CO)CO2
Rotational constants A, B, C (GHz): 3.8779, 1.04565, 0.9343
Dipole moment mu (Debye): 2.396
Isotropic polarizability alpha (Bohr^3): 78.28
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): 0.0738
HOMO-LUMO gap (Hartree): 0.2977
Electronic spatial extent r2 (Bohr^2): 1319.1327
Zero-point vibrational energy (Hartree): 0.182277
Internal energy at 0 K (Hartree): -424.214619
Internal energy at 298.15 K (Hartree): -424.205533
Enthalpy at 298.15 K (Hartree): -424.204589
Free energy at 298.15 K (Hartree): -424.248214
Heat capacity at 298.15 K (cal/mol K): 34.74
Atomization energy at 0 K (kcal/mol): -1979.6534705291
Atomization energy at 298.15 K (kcal/mol): -1992.6159239421
Atomization enthalpy at 298.15 K (kcal/mol): -2004.47082397
Atomization free energy at 298.15 K (kcal/mol): -1837.8527517631