Molecule SMILES: CC(=O)C1C2CCC1O2
Rotational constants A, B, C (GHz): 3.04496, 1.3629, 1.22584
Dipole moment mu (Debye): 1.9465
Isotropic polarizability alpha (Bohr^3): 74.33
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): -0.0234
HOMO-LUMO gap (Hartree): 0.2165
Electronic spatial extent r2 (Bohr^2): 1096.4348
Zero-point vibrational energy (Hartree): 0.159534
Internal energy at 0 K (Hartree): -423.024103
Internal energy at 298.15 K (Hartree): -423.015929
Enthalpy at 298.15 K (Hartree): -423.014985
Free energy at 298.15 K (Hartree): -423.057841
Heat capacity at 298.15 K (cal/mol K): 30.891
Atomization energy at 0 K (kcal/mol): -1860.4455857991
Atomization energy at 298.15 K (kcal/mol): -1872.2032219321
Atomization enthalpy at 298.15 K (kcal/mol): -1882.87212995
Atomization free energy at 298.15 K (kcal/mol): -1732.105562592