Molecule SMILES: c1[nH]c(c(n1)NC=N)N
Rotational constants A, B, C (GHz): 3.18588, 1.39232, 0.98403
Dipole moment mu (Debye): 1.145
Isotropic polarizability alpha (Bohr^3): 75.99
HOMO energy (Hartree): -0.1764
LUMO energy (Hartree): 0.0234
HOMO-LUMO gap (Hartree): 0.1998
Electronic spatial extent r2 (Bohr^2): 1141.1717
Zero-point vibrational energy (Hartree): 0.128116
Internal energy at 0 K (Hartree): -430.286826
Internal energy at 298.15 K (Hartree): -430.27883
Enthalpy at 298.15 K (Hartree): -430.277885
Free energy at 298.15 K (Hartree): -430.31968
Heat capacity at 298.15 K (cal/mol K): 30.455
Atomization energy at 0 K (kcal/mol): -1555.294861698
Atomization energy at 298.15 K (kcal/mol): -1564.496653674
Atomization enthalpy at 298.15 K (kcal/mol): -1573.385946168
Atomization free energy at 298.15 K (kcal/mol): -1445.428075942