Molecule SMILES: c1c(c([nH]n1)N)NC=O
Rotational constants A, B, C (GHz): 3.11222, 1.27613, 0.90948
Dipole moment mu (Debye): 6.3671
Isotropic polarizability alpha (Bohr^3): 71.28
HOMO energy (Hartree): -0.2123
LUMO energy (Hartree): 0.01
HOMO-LUMO gap (Hartree): 0.2223
Electronic spatial extent r2 (Bohr^2): 1195.0196
Zero-point vibrational energy (Hartree): 0.115105
Internal energy at 0 K (Hartree): -450.160849
Internal energy at 298.15 K (Hartree): -450.152611
Enthalpy at 298.15 K (Hartree): -450.151667
Free energy at 298.15 K (Hartree): -450.194069
Heat capacity at 298.15 K (cal/mol K): 29.949
Atomization energy at 0 K (kcal/mol): -1488.5140989
Atomization energy at 298.15 K (kcal/mol): -1496.675480954
Atomization enthalpy at 298.15 K (kcal/mol): -1504.972404952
Atomization free energy at 298.15 K (kcal/mol): -1385.614545571