Molecule SMILES: c1conc(c1=O)O
Rotational constants A, B, C (GHz): 3.38763, 2.42325, 1.41271
Dipole moment mu (Debye): 2.8034
Isotropic polarizability alpha (Bohr^3): 56.23
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): -0.0639
HOMO-LUMO gap (Hartree): 0.1917
Electronic spatial extent r2 (Bohr^2): 776.901
Zero-point vibrational energy (Hartree): 0.07278
Internal energy at 0 K (Hartree): -434.530794
Internal energy at 298.15 K (Hartree): -434.524673
Enthalpy at 298.15 K (Hartree): -434.523729
Free energy at 298.15 K (Hartree): -434.56112
Heat capacity at 298.15 K (cal/mol K): 22.975
Atomization energy at 0 K (kcal/mol): -1170.4856351011
Atomization energy at 298.15 K (kcal/mol): -1176.421242732
Atomization enthalpy at 298.15 K (kcal/mol): -1182.346810219
Atomization free energy at 298.15 K (kcal/mol): -1095.365905202