Molecule SMILES: c1c(c([nH]n1)C(=O)N)N
Rotational constants A, B, C (GHz): 2.73772, 1.56259, 1.00312
Dipole moment mu (Debye): 1.5796
Isotropic polarizability alpha (Bohr^3): 72.06
HOMO energy (Hartree): -0.2035
LUMO energy (Hartree): -0.0278
HOMO-LUMO gap (Hartree): 0.1757
Electronic spatial extent r2 (Bohr^2): 1102.0012
Zero-point vibrational energy (Hartree): 0.115548
Internal energy at 0 K (Hartree): -450.178921
Internal energy at 298.15 K (Hartree): -450.170862
Enthalpy at 298.15 K (Hartree): -450.169917
Free energy at 298.15 K (Hartree): -450.211384
Heat capacity at 298.15 K (cal/mol K): 30.776
Atomization energy at 0 K (kcal/mol): -1499.854441548
Atomization energy at 298.15 K (kcal/mol): -1508.128147713
Atomization enthalpy at 298.15 K (kcal/mol): -1516.424444202
Atomization free energy at 298.15 K (kcal/mol): -1396.479863906