Molecule SMILES: OC1C2C(O)C1C2=O
Rotational constants A, B, C (GHz): 3.89946, 1.84903, 1.49488
Dipole moment mu (Debye): 3.2245
Isotropic polarizability alpha (Bohr^3): 57.6
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): -0.0102
HOMO-LUMO gap (Hartree): 0.2291
Electronic spatial extent r2 (Bohr^2): 819.3691
Zero-point vibrational energy (Hartree): 0.107069
Internal energy at 0 K (Hartree): -419.625212
Internal energy at 298.15 K (Hartree): -419.618508
Enthalpy at 298.15 K (Hartree): -419.617564
Free energy at 298.15 K (Hartree): -419.655758
Heat capacity at 298.15 K (cal/mol K): 26.424
Atomization energy at 0 K (kcal/mol): -1377.995331293
Atomization energy at 298.15 K (kcal/mol): -1386.231386918
Atomization enthalpy at 298.15 K (kcal/mol): -1393.93594242
Atomization free energy at 298.15 K (kcal/mol): -1283.265317635