Molecule SMILES: c1c(nc(=O)on1)CO
Rotational constants A, B, C (GHz): 3.07303, 1.31531, 0.92638
Dipole moment mu (Debye): 7.0376
Isotropic polarizability alpha (Bohr^3): 64.18
HOMO energy (Hartree): -0.2723
LUMO energy (Hartree): -0.1018
HOMO-LUMO gap (Hartree): 0.1704
Electronic spatial extent r2 (Bohr^2): 1154.6406
Zero-point vibrational energy (Hartree): 0.087664
Internal energy at 0 K (Hartree): -489.862656
Internal energy at 298.15 K (Hartree): -489.854708
Enthalpy at 298.15 K (Hartree): -489.853763
Free energy at 298.15 K (Hartree): -489.896134
Heat capacity at 298.15 K (cal/mol K): 27.845
Atomization energy at 0 K (kcal/mol): -1325.9371846531
Atomization energy at 298.15 K (kcal/mol): -1332.5034388291
Atomization enthalpy at 298.15 K (kcal/mol): -1339.6137433081
Atomization free energy at 298.15 K (kcal/mol): -1236.674656912