Molecule SMILES: Cc1c(n[nH]n1)NC=O
Rotational constants A, B, C (GHz): 3.07371, 1.40195, 1.0176
Dipole moment mu (Debye): 2.9693
Isotropic polarizability alpha (Bohr^3): 69.38
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): -0.0124
HOMO-LUMO gap (Hartree): 0.2264
Electronic spatial extent r2 (Bohr^2): 1109.9885
Zero-point vibrational energy (Hartree): 0.114466
Internal energy at 0 K (Hartree): -450.161739
Internal energy at 298.15 K (Hartree): -450.153578
Enthalpy at 298.15 K (Hartree): -450.152634
Free energy at 298.15 K (Hartree): -450.19503
Heat capacity at 298.15 K (cal/mol K): 29.134
Atomization energy at 0 K (kcal/mol): -1489.07258191
Atomization energy at 298.15 K (kcal/mol): -1497.282282157
Atomization enthalpy at 298.15 K (kcal/mol): -1505.579206155
Atomization free energy at 298.15 K (kcal/mol): -1386.21758172