Molecule SMILES: c1c([nH]c(n1)NC=O)N
Rotational constants A, B, C (GHz): 3.53124, 1.1967, 0.89611
Dipole moment mu (Debye): 1.0345
Isotropic polarizability alpha (Bohr^3): 73.27
HOMO energy (Hartree): -0.1879
LUMO energy (Hartree): -0.0053
HOMO-LUMO gap (Hartree): 0.1826
Electronic spatial extent r2 (Bohr^2): 1217.4114
Zero-point vibrational energy (Hartree): 0.115292
Internal energy at 0 K (Hartree): -450.190922
Internal energy at 298.15 K (Hartree): -450.182874
Enthalpy at 298.15 K (Hartree): -450.18193
Free energy at 298.15 K (Hartree): -450.223725
Heat capacity at 298.15 K (cal/mol K): 29.719
Atomization energy at 0 K (kcal/mol): -1507.385177057
Atomization energy at 298.15 K (kcal/mol): -1515.6657858211
Atomization enthalpy at 298.15 K (kcal/mol): -1523.962709819
Atomization free energy at 298.15 K (kcal/mol): -1404.223952475