Molecule SMILES: c1c(cn[nH]1)NC=O
Rotational constants A, B, C (GHz): 5.89878, 1.44675, 1.1618
Dipole moment mu (Debye): 5.5531
Isotropic polarizability alpha (Bohr^3): 62.56
HOMO energy (Hartree): -0.2193
LUMO energy (Hartree): 0.0063
HOMO-LUMO gap (Hartree): 0.2256
Electronic spatial extent r2 (Bohr^2): 940.5971
Zero-point vibrational energy (Hartree): 0.098315
Internal energy at 0 K (Hartree): -394.819428
Internal energy at 298.15 K (Hartree): -394.812698
Enthalpy at 298.15 K (Hartree): -394.811754
Free energy at 298.15 K (Hartree): -394.850813
Heat capacity at 298.15 K (cal/mol K): 24.469
Atomization energy at 0 K (kcal/mol): -1327.064190817
Atomization energy at 298.15 K (kcal/mol): -1334.3947509551
Atomization enthalpy at 298.15 K (kcal/mol): -1341.506310452
Atomization free energy at 298.15 K (kcal/mol): -1239.1338646831