Molecule SMILES: c1c([nH]cn1)C(=O)N
Rotational constants A, B, C (GHz): 5.19858, 1.58439, 1.23142
Dipole moment mu (Debye): 5.3351
Isotropic polarizability alpha (Bohr^3): 62.35
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): -0.0282
HOMO-LUMO gap (Hartree): 0.2118
Electronic spatial extent r2 (Bohr^2): 903.2819
Zero-point vibrational energy (Hartree): 0.098597
Internal energy at 0 K (Hartree): -394.85065
Internal energy at 298.15 K (Hartree): -394.843931
Enthalpy at 298.15 K (Hartree): -394.842986
Free energy at 298.15 K (Hartree): -394.881789
Heat capacity at 298.15 K (cal/mol K): 24.899
Atomization energy at 0 K (kcal/mol): -1346.656276815
Atomization energy at 298.15 K (kcal/mol): -1353.993739552
Atomization enthalpy at 298.15 K (kcal/mol): -1361.10467154
Atomization free energy at 298.15 K (kcal/mol): -1258.571583467