Molecule SMILES: O=C1CC2CC(=O)C1O2
Rotational constants A, B, C (GHz): 2.44205, 1.88695, 1.402
Dipole moment mu (Debye): 3.7173
Isotropic polarizability alpha (Bohr^3): 64.57
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): -0.0626
HOMO-LUMO gap (Hartree): 0.1779
Electronic spatial extent r2 (Bohr^2): 927.4652
Zero-point vibrational energy (Hartree): 0.113327
Internal energy at 0 K (Hartree): -457.801607
Internal energy at 298.15 K (Hartree): -457.79479
Enthalpy at 298.15 K (Hartree): -457.793846
Free energy at 298.15 K (Hartree): -457.833056
Heat capacity at 298.15 K (cal/mol K): 26.732
Atomization energy at 0 K (kcal/mol): -1584.8367304001
Atomization energy at 298.15 K (kcal/mol): -1593.8910577611
Atomization enthalpy at 298.15 K (kcal/mol): -1602.187981759
Atomization free energy at 298.15 K (kcal/mol): -1481.546238964