Molecule SMILES: c1c(nc(c(=O)[nH]1)N)N
Rotational constants A, B, C (GHz): 3.17873, 1.44359, 0.99402
Dipole moment mu (Debye): 2.3788
Isotropic polarizability alpha (Bohr^3): 75.75
HOMO energy (Hartree): -0.1766
LUMO energy (Hartree): -0.0245
HOMO-LUMO gap (Hartree): 0.1521
Electronic spatial extent r2 (Bohr^2): 1113.9128
Zero-point vibrational energy (Hartree): 0.115205
Internal energy at 0 K (Hartree): -450.199121
Internal energy at 298.15 K (Hartree): -450.191023
Enthalpy at 298.15 K (Hartree): -450.190079
Free energy at 298.15 K (Hartree): -450.231297
Heat capacity at 298.15 K (cal/mol K): 31.398
Atomization energy at 0 K (kcal/mol): -1512.530123348
Atomization energy at 298.15 K (kcal/mol): -1520.779356662
Atomization enthalpy at 298.15 K (kcal/mol): -1529.07628066
Atomization free energy at 298.15 K (kcal/mol): -1408.975450623