Molecule SMILES: c1c(c(=O)c(c[nH]1)N)N
Rotational constants A, B, C (GHz): 2.35782, 1.85548, 1.04114
Dipole moment mu (Debye): 5.4428
Isotropic polarizability alpha (Bohr^3): 79.27
HOMO energy (Hartree): -0.1743
LUMO energy (Hartree): -0.0067
HOMO-LUMO gap (Hartree): 0.1676
Electronic spatial extent r2 (Bohr^2): 1084.3335
Zero-point vibrational energy (Hartree): 0.127431
Internal energy at 0 K (Hartree): -434.126888
Internal energy at 298.15 K (Hartree): -434.11884
Enthalpy at 298.15 K (Hartree): -434.117896
Free energy at 298.15 K (Hartree): -434.158828
Heat capacity at 298.15 K (cal/mol K): 31.974
Atomization energy at 0 K (kcal/mol): -1615.807437095
Atomization energy at 298.15 K (kcal/mol): -1624.977226112
Atomization enthalpy at 298.15 K (kcal/mol): -1633.867146115
Atomization free energy at 298.15 K (kcal/mol): -1505.727298279