Molecule SMILES: c1c(c(n[nH]1)C=O)N
Rotational constants A, B, C (GHz): 3.40701, 1.9385, 1.23723
Dipole moment mu (Debye): 6.0143
Isotropic polarizability alpha (Bohr^3): 64.1
HOMO energy (Hartree): -0.2175
LUMO energy (Hartree): -0.0423
HOMO-LUMO gap (Hartree): 0.1752
Electronic spatial extent r2 (Bohr^2): 896.124
Zero-point vibrational energy (Hartree): 0.097225
Internal energy at 0 K (Hartree): -394.80017
Internal energy at 298.15 K (Hartree): -394.793025
Enthalpy at 298.15 K (Hartree): -394.792081
Free energy at 298.15 K (Hartree): -394.831579
Heat capacity at 298.15 K (cal/mol K): 25.982
Atomization energy at 0 K (kcal/mol): -1314.979622495
Atomization energy at 298.15 K (kcal/mol): -1322.049766398
Atomization enthalpy at 298.15 K (kcal/mol): -1329.161325895
Atomization free energy at 298.15 K (kcal/mol): -1227.064356577