Molecule SMILES: OC1C2C(C=O)C2C1=O
Rotational constants A, B, C (GHz): 2.45408, 1.34163, 1.22838
Dipole moment mu (Debye): 3.5083
Isotropic polarizability alpha (Bohr^3): 67.58
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): -0.0412
HOMO-LUMO gap (Hartree): 0.2065
Electronic spatial extent r2 (Bohr^2): 1067.5996
Zero-point vibrational energy (Hartree): 0.110636
Internal energy at 0 K (Hartree): -457.748582
Internal energy at 298.15 K (Hartree): -457.740336
Enthalpy at 298.15 K (Hartree): -457.739392
Free energy at 298.15 K (Hartree): -457.781894
Heat capacity at 298.15 K (cal/mol K): 29.933
Atomization energy at 0 K (kcal/mol): -1551.5630656751
Atomization energy at 298.15 K (kcal/mol): -1559.7206826751
Atomization enthalpy at 298.15 K (kcal/mol): -1568.0176066731
Atomization free energy at 298.15 K (kcal/mol): -1449.441623506