Molecule SMILES: c1c(n[nH]c(=O)n1)N
Rotational constants A, B, C (GHz): 5.8832, 1.64613, 1.28812
Dipole moment mu (Debye): 5.5935
Isotropic polarizability alpha (Bohr^3): 60.74
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): -0.079
HOMO-LUMO gap (Hartree): 0.1475
Electronic spatial extent r2 (Bohr^2): 858.1016
Zero-point vibrational energy (Hartree): 0.08634
Internal energy at 0 K (Hartree): -410.868578
Internal energy at 298.15 K (Hartree): -410.862088
Enthalpy at 298.15 K (Hartree): -410.861144
Free energy at 298.15 K (Hartree): -410.89925
Heat capacity at 298.15 K (cal/mol K): 24.382
Atomization energy at 0 K (kcal/mol): -1209.302086823
Atomization energy at 298.15 K (kcal/mol): -1215.894068868
Atomization enthalpy at 298.15 K (kcal/mol): -1222.41263236
Atomization free energy at 298.15 K (kcal/mol): -1127.301720739