Molecule SMILES: c1c(cn(n1)C(=O)N)N
Rotational constants A, B, C (GHz): 4.4319, 1.10959, 0.88839
Dipole moment mu (Debye): 2.4357
Isotropic polarizability alpha (Bohr^3): 71.41
HOMO energy (Hartree): -0.2077
LUMO energy (Hartree): -0.0143
HOMO-LUMO gap (Hartree): 0.1935
Electronic spatial extent r2 (Bohr^2): 1229.2259
Zero-point vibrational energy (Hartree): 0.114431
Internal energy at 0 K (Hartree): -450.183336
Internal energy at 298.15 K (Hartree): -450.174832
Enthalpy at 298.15 K (Hartree): -450.173888
Free energy at 298.15 K (Hartree): -450.216982
Heat capacity at 298.15 K (cal/mol K): 30.904
Atomization energy at 0 K (kcal/mol): -1502.624893783
Atomization energy at 298.15 K (kcal/mol): -1510.619358443
Atomization enthalpy at 298.15 K (kcal/mol): -1518.916282441
Atomization free energy at 298.15 K (kcal/mol): -1399.992659288