Molecule SMILES: COCc1coc(=O)[nH]1
Rotational constants A, B, C (GHz): 6.53738, 0.78469, 0.70684
Dipole moment mu (Debye): 5.8632
Isotropic polarizability alpha (Bohr^3): 67.92
HOMO energy (Hartree): -0.2136
LUMO energy (Hartree): 0.0285
HOMO-LUMO gap (Hartree): 0.2421
Electronic spatial extent r2 (Bohr^2): 1532.0674
Zero-point vibrational energy (Hartree): 0.123596
Internal energy at 0 K (Hartree): -475.059314
Internal energy at 298.15 K (Hartree): -475.050469
Enthalpy at 298.15 K (Hartree): -475.049524
Free energy at 298.15 K (Hartree): -475.094015
Heat capacity at 298.15 K (cal/mol K): 30.729
Atomization energy at 0 K (kcal/mol): -1597.6034010051
Atomization energy at 298.15 K (kcal/mol): -1606.2730653491
Atomization enthalpy at 298.15 K (kcal/mol): -1615.1623578431
Atomization free energy at 298.15 K (kcal/mol): -1489.3599810321