Molecule SMILES: CCC1C2CC2OC1=O
Rotational constants A, B, C (GHz): 2.72878, 1.47053, 1.0686
Dipole moment mu (Debye): 4.0179
Isotropic polarizability alpha (Bohr^3): 74.49
HOMO energy (Hartree): -0.2648
LUMO energy (Hartree): 0.0085
HOMO-LUMO gap (Hartree): 0.2732
Electronic spatial extent r2 (Bohr^2): 1156.9733
Zero-point vibrational energy (Hartree): 0.159824
Internal energy at 0 K (Hartree): -423.061902
Internal energy at 298.15 K (Hartree): -423.053664
Enthalpy at 298.15 K (Hartree): -423.05272
Free energy at 298.15 K (Hartree): -423.094957
Heat capacity at 298.15 K (cal/mol K): 31.427
Atomization energy at 0 K (kcal/mol): -1884.16479849
Atomization energy at 298.15 K (kcal/mol): -1895.8822740471
Atomization enthalpy at 298.15 K (kcal/mol): -1906.5511820651
Atomization free energy at 298.15 K (kcal/mol): -1755.3961866361