Molecule SMILES: c1c(nc(=O)[nH]n1)N
Rotational constants A, B, C (GHz): 3.95535, 2.05415, 1.35219
Dipole moment mu (Debye): 5.4961
Isotropic polarizability alpha (Bohr^3): 60.5
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): -0.0595
HOMO-LUMO gap (Hartree): 0.1872
Electronic spatial extent r2 (Bohr^2): 821.722
Zero-point vibrational energy (Hartree): 0.086299
Internal energy at 0 K (Hartree): -410.885945
Internal energy at 298.15 K (Hartree): -410.87925
Enthalpy at 298.15 K (Hartree): -410.878306
Free energy at 298.15 K (Hartree): -410.916824
Heat capacity at 298.15 K (cal/mol K): 24.678
Atomization energy at 0 K (kcal/mol): -1220.200035626
Atomization energy at 298.15 K (kcal/mol): -1226.663378326
Atomization enthalpy at 298.15 K (kcal/mol): -1233.181941818
Atomization free energy at 298.15 K (kcal/mol): -1138.329563905