Molecule SMILES: CC12CC(C1)(CO2)C=O
Rotational constants A, B, C (GHz): 3.60086, 1.22112, 1.09774
Dipole moment mu (Debye): 1.8108
Isotropic polarizability alpha (Bohr^3): 76.62
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): -0.0303
HOMO-LUMO gap (Hartree): 0.2175
Electronic spatial extent r2 (Bohr^2): 1152.3464
Zero-point vibrational energy (Hartree): 0.158556
Internal energy at 0 K (Hartree): -423.02108
Internal energy at 298.15 K (Hartree): -423.012815
Enthalpy at 298.15 K (Hartree): -423.011871
Free energy at 298.15 K (Hartree): -423.053908
Heat capacity at 298.15 K (cal/mol K): 31.872
Atomization energy at 0 K (kcal/mol): -1858.5486260921
Atomization energy at 298.15 K (kcal/mol): -1870.2491589061
Atomization enthalpy at 298.15 K (kcal/mol): -1880.918066924
Atomization free energy at 298.15 K (kcal/mol): -1729.6375696951