Molecule SMILES: CC1CCC1C(=O)C=O
Rotational constants A, B, C (GHz): 2.48553, 1.20337, 1.10554
Dipole moment mu (Debye): 1.3472
Isotropic polarizability alpha (Bohr^3): 76.37
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): -0.0935
HOMO-LUMO gap (Hartree): 0.153
Electronic spatial extent r2 (Bohr^2): 1215.4413
Zero-point vibrational energy (Hartree): 0.157235
Internal energy at 0 K (Hartree): -423.038192
Internal energy at 298.15 K (Hartree): -423.028771
Enthalpy at 298.15 K (Hartree): -423.027827
Free energy at 298.15 K (Hartree): -423.07369
Heat capacity at 298.15 K (cal/mol K): 33.487
Atomization energy at 0 K (kcal/mol): -1869.2865601001
Atomization energy at 298.15 K (kcal/mol): -1880.2616925101
Atomization enthalpy at 298.15 K (kcal/mol): -1890.930600528
Atomization free energy at 298.15 K (kcal/mol): -1742.0509527331