Molecule SMILES: O=CC1COCC(=O)C1
Rotational constants A, B, C (GHz): 3.18558, 1.13605, 0.8853
Dipole moment mu (Debye): 0.5919
Isotropic polarizability alpha (Bohr^3): 69.47
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): -0.0382
HOMO-LUMO gap (Hartree): 0.2022
Electronic spatial extent r2 (Bohr^2): 1252.7057
Zero-point vibrational energy (Hartree): 0.135114
Internal energy at 0 K (Hartree): -458.987715
Internal energy at 298.15 K (Hartree): -458.979341
Enthalpy at 298.15 K (Hartree): -458.978397
Free energy at 298.15 K (Hartree): -459.021456
Heat capacity at 298.15 K (cal/mol K): 30.288
Atomization energy at 0 K (kcal/mol): -1701.2785554581
Atomization energy at 298.15 K (kcal/mol): -1711.132956794
Atomization enthalpy at 298.15 K (kcal/mol): -1720.615872802
Atomization free energy at 298.15 K (kcal/mol): -1586.055352878