Molecule SMILES: c1c(c(n[nH]1)N)C(=O)N
Rotational constants A, B, C (GHz): 2.84583, 1.5147, 0.99416
Dipole moment mu (Debye): 4.09
Isotropic polarizability alpha (Bohr^3): 70.3
HOMO energy (Hartree): -0.2033
LUMO energy (Hartree): -0.0115
HOMO-LUMO gap (Hartree): 0.1918
Electronic spatial extent r2 (Bohr^2): 1107.7847
Zero-point vibrational energy (Hartree): 0.115523
Internal energy at 0 K (Hartree): -450.187847
Internal energy at 298.15 K (Hartree): -450.179795
Enthalpy at 298.15 K (Hartree): -450.178851
Free energy at 298.15 K (Hartree): -450.220333
Heat capacity at 298.15 K (cal/mol K): 30.932
Atomization energy at 0 K (kcal/mol): -1505.455586882
Atomization energy at 298.15 K (kcal/mol): -1513.7336856101
Atomization enthalpy at 298.15 K (kcal/mol): -1522.030609608
Atomization free energy at 298.15 K (kcal/mol): -1402.095441947