Molecule SMILES: c1cc(=O)onnc1=O
Rotational constants A, B, C (GHz): 3.31344, 1.46197, 1.14009
Dipole moment mu (Debye): 3.8438
Isotropic polarizability alpha (Bohr^3): 63.23
HOMO energy (Hartree): -0.2864
LUMO energy (Hartree): -0.1318
HOMO-LUMO gap (Hartree): 0.1546
Electronic spatial extent r2 (Bohr^2): 980.1961
Zero-point vibrational energy (Hartree): 0.062714
Internal energy at 0 K (Hartree): -488.64612
Internal energy at 298.15 K (Hartree): -488.638473
Enthalpy at 298.15 K (Hartree): -488.637529
Free energy at 298.15 K (Hartree): -488.678879
Heat capacity at 298.15 K (cal/mol K): 26.827
Atomization energy at 0 K (kcal/mol): -1190.401515743
Atomization energy at 298.15 K (kcal/mol): -1195.37954464
Atomization enthalpy at 298.15 K (kcal/mol): -1201.304484618
Atomization free energy at 298.15 K (kcal/mol): -1114.058770803