Molecule SMILES: CC1CCC=CC(=O)O1
Rotational constants A, B, C (GHz): 2.08092, 1.70007, 1.00639
Dipole moment mu (Debye): 4.9965
Isotropic polarizability alpha (Bohr^3): 79.14
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): -0.0367
HOMO-LUMO gap (Hartree): 0.2204
Electronic spatial extent r2 (Bohr^2): 1193.9983
Zero-point vibrational energy (Hartree): 0.160065
Internal energy at 0 K (Hartree): -423.075205
Internal energy at 298.15 K (Hartree): -423.066806
Enthalpy at 298.15 K (Hartree): -423.065862
Free energy at 298.15 K (Hartree): -423.108298
Heat capacity at 298.15 K (cal/mol K): 31.941
Atomization energy at 0 K (kcal/mol): -1892.5125507171
Atomization energy at 298.15 K (kcal/mol): -1904.1289973251
Atomization enthalpy at 298.15 K (kcal/mol): -1914.797905343
Atomization free energy at 298.15 K (kcal/mol): -1763.7677842051