Molecule SMILES: O=CC1CC2CC1CO2
Rotational constants A, B, C (GHz): 2.99519, 1.47341, 1.33399
Dipole moment mu (Debye): 2.9996
Isotropic polarizability alpha (Bohr^3): 74.1
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): -0.0243
HOMO-LUMO gap (Hartree): 0.2168
Electronic spatial extent r2 (Bohr^2): 1024.0268
Zero-point vibrational energy (Hartree): 0.161418
Internal energy at 0 K (Hartree): -423.046096
Internal energy at 298.15 K (Hartree): -423.038724
Enthalpy at 298.15 K (Hartree): -423.03778
Free energy at 298.15 K (Hartree): -423.078131
Heat capacity at 298.15 K (cal/mol K): 28.985
Atomization energy at 0 K (kcal/mol): -1874.246391236
Atomization energy at 298.15 K (kcal/mol): -1886.507289587
Atomization enthalpy at 298.15 K (kcal/mol): -1897.176197605
Atomization free energy at 298.15 K (kcal/mol): -1744.8377202021