Molecule SMILES: c1c(c(n[nH]1)N)NC=O
Rotational constants A, B, C (GHz): 3.16995, 1.27845, 0.91471
Dipole moment mu (Debye): 2.1855
Isotropic polarizability alpha (Bohr^3): 70.76
HOMO energy (Hartree): -0.2079
LUMO energy (Hartree): 0.0092
HOMO-LUMO gap (Hartree): 0.2171
Electronic spatial extent r2 (Bohr^2): 1187.6126
Zero-point vibrational energy (Hartree): 0.115271
Internal energy at 0 K (Hartree): -450.167352
Internal energy at 298.15 K (Hartree): -450.159163
Enthalpy at 298.15 K (Hartree): -450.158219
Free energy at 298.15 K (Hartree): -450.200439
Heat capacity at 298.15 K (cal/mol K): 29.977
Atomization energy at 0 K (kcal/mol): -1492.594789927
Atomization energy at 298.15 K (kcal/mol): -1500.786919922
Atomization enthalpy at 298.15 K (kcal/mol): -1509.08384392
Atomization free energy at 298.15 K (kcal/mol): -1389.611777901