Molecule SMILES: OC1C2C1C(=O)CC2=O
Rotational constants A, B, C (GHz): 2.20834, 1.7574, 1.28026
Dipole moment mu (Debye): 3.3437
Isotropic polarizability alpha (Bohr^3): 66.22
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): -0.0296
HOMO-LUMO gap (Hartree): 0.2132
Electronic spatial extent r2 (Bohr^2): 993.0343
Zero-point vibrational energy (Hartree): 0.111972
Internal energy at 0 K (Hartree): -457.791505
Internal energy at 298.15 K (Hartree): -457.783911
Enthalpy at 298.15 K (Hartree): -457.782967
Free energy at 298.15 K (Hartree): -457.823746
Heat capacity at 298.15 K (cal/mol K): 29.085
Atomization energy at 0 K (kcal/mol): -1578.497634482
Atomization energy at 298.15 K (kcal/mol): -1587.06438735
Atomization enthalpy at 298.15 K (kcal/mol): -1595.361311348
Atomization free energy at 298.15 K (kcal/mol): -1475.7041301741