Molecule SMILES: c1c(noc1N)C(=O)N
Rotational constants A, B, C (GHz): 4.64942, 1.04942, 0.85679
Dipole moment mu (Debye): 2.9031
Isotropic polarizability alpha (Bohr^3): 66.56
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): -0.0286
HOMO-LUMO gap (Hartree): 0.1977
Electronic spatial extent r2 (Bohr^2): 1251.5386
Zero-point vibrational energy (Hartree): 0.101591
Internal energy at 0 K (Hartree): -470.038013
Internal energy at 298.15 K (Hartree): -470.029664
Enthalpy at 298.15 K (Hartree): -470.02872
Free energy at 298.15 K (Hartree): -470.07124
Heat capacity at 298.15 K (cal/mol K): 30.57
Atomization energy at 0 K (kcal/mol): -1423.704341871
Atomization energy at 298.15 K (kcal/mol): -1430.9075176821
Atomization enthalpy at 298.15 K (kcal/mol): -1438.6114456751
Atomization free energy at 298.15 K (kcal/mol): -1327.546745238