Molecule SMILES: c1c(onc1O)C=O
Rotational constants A, B, C (GHz): 7.79499, 1.29081, 1.10743
Dipole moment mu (Debye): 3.7112
Isotropic polarizability alpha (Bohr^3): 56.94
HOMO energy (Hartree): -0.2749
LUMO energy (Hartree): -0.0853
HOMO-LUMO gap (Hartree): 0.1896
Electronic spatial extent r2 (Bohr^2): 956.1944
Zero-point vibrational energy (Hartree): 0.071939
Internal energy at 0 K (Hartree): -434.536296
Internal energy at 298.15 K (Hartree): -434.529783
Enthalpy at 298.15 K (Hartree): -434.528839
Free energy at 298.15 K (Hartree): -434.567223
Heat capacity at 298.15 K (cal/mol K): 23.347
Atomization energy at 0 K (kcal/mol): -1173.938189619
Atomization energy at 298.15 K (kcal/mol): -1179.627813722
Atomization enthalpy at 298.15 K (kcal/mol): -1185.553381209
Atomization free energy at 298.15 K (kcal/mol): -1099.195592629