Molecule SMILES: c1[nH]c(c(c(=O)n1)N)N
Rotational constants A, B, C (GHz): 2.3924, 1.89718, 1.06421
Dipole moment mu (Debye): 7.2542
Isotropic polarizability alpha (Bohr^3): 72.79
HOMO energy (Hartree): -0.1996
LUMO energy (Hartree): -0.0134
HOMO-LUMO gap (Hartree): 0.1863
Electronic spatial extent r2 (Bohr^2): 1048.0619
Zero-point vibrational energy (Hartree): 0.11585
Internal energy at 0 K (Hartree): -450.184118
Internal energy at 298.15 K (Hartree): -450.176177
Enthalpy at 298.15 K (Hartree): -450.175233
Free energy at 298.15 K (Hartree): -450.216228
Heat capacity at 298.15 K (cal/mol K): 30.384
Atomization energy at 0 K (kcal/mol): -1503.115605821
Atomization energy at 298.15 K (kcal/mol): -1511.463358048
Atomization enthalpy at 298.15 K (kcal/mol): -1519.760282046
Atomization free energy at 298.15 K (kcal/mol): -1399.519517502