Molecule SMILES: c1c(c(n[nH]1)NC=O)N
Rotational constants A, B, C (GHz): 3.22255, 1.39094, 1.00088
Dipole moment mu (Debye): 2.5867
Isotropic polarizability alpha (Bohr^3): 71.36
HOMO energy (Hartree): -0.1905
LUMO energy (Hartree): 0.0023
HOMO-LUMO gap (Hartree): 0.1929
Electronic spatial extent r2 (Bohr^2): 1111.1712
Zero-point vibrational energy (Hartree): 0.115655
Internal energy at 0 K (Hartree): -450.166905
Internal energy at 298.15 K (Hartree): -450.15901
Enthalpy at 298.15 K (Hartree): -450.158066
Free energy at 298.15 K (Hartree): -450.199451
Heat capacity at 298.15 K (cal/mol K): 29.763
Atomization energy at 0 K (kcal/mol): -1492.314293404
Atomization energy at 298.15 K (kcal/mol): -1500.690911045
Atomization enthalpy at 298.15 K (kcal/mol): -1508.987835043
Atomization free energy at 298.15 K (kcal/mol): -1388.991799009