Molecule SMILES: CC1CC2CC1C(=O)O2
Rotational constants A, B, C (GHz): 2.18985, 2.01904, 1.45598
Dipole moment mu (Debye): 4.3662
Isotropic polarizability alpha (Bohr^3): 73.63
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): 0.0166
HOMO-LUMO gap (Hartree): 0.2742
Electronic spatial extent r2 (Bohr^2): 979.666
Zero-point vibrational energy (Hartree): 0.162043
Internal energy at 0 K (Hartree): -423.088788
Internal energy at 298.15 K (Hartree): -423.08145
Enthalpy at 298.15 K (Hartree): -423.080505
Free energy at 298.15 K (Hartree): -423.120397
Heat capacity at 298.15 K (cal/mol K): 29.503
Atomization energy at 0 K (kcal/mol): -1901.0360054641
Atomization energy at 298.15 K (kcal/mol): -1913.3182391211
Atomization enthalpy at 298.15 K (kcal/mol): -1923.9865196301
Atomization free energy at 298.15 K (kcal/mol): -1771.3600155961