Molecule SMILES: c1c(onc1N)C(=O)N
Rotational constants A, B, C (GHz): 4.6048, 1.05671, 0.86029
Dipole moment mu (Debye): 1.5704
Isotropic polarizability alpha (Bohr^3): 67.28
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): -0.0439
HOMO-LUMO gap (Hartree): 0.1971
Electronic spatial extent r2 (Bohr^2): 1249.1968
Zero-point vibrational energy (Hartree): 0.101735
Internal energy at 0 K (Hartree): -470.035623
Internal energy at 298.15 K (Hartree): -470.027338
Enthalpy at 298.15 K (Hartree): -470.026394
Free energy at 298.15 K (Hartree): -470.068727
Heat capacity at 298.15 K (cal/mol K): 30.395
Atomization energy at 0 K (kcal/mol): -1422.204595361
Atomization energy at 298.15 K (kcal/mol): -1429.447931748
Atomization enthalpy at 298.15 K (kcal/mol): -1437.151859741
Atomization free energy at 298.15 K (kcal/mol): -1325.9698151211