Molecule SMILES: C(=Nc1nc(no1)N)N
Rotational constants A, B, C (GHz): 7.33348, 0.85389, 0.76601
Dipole moment mu (Debye): 3.9048
Isotropic polarizability alpha (Bohr^3): 74.06
HOMO energy (Hartree): -0.2143
LUMO energy (Hartree): -0.0302
HOMO-LUMO gap (Hartree): 0.1841
Electronic spatial extent r2 (Bohr^2): 1399.7443
Zero-point vibrational energy (Hartree): 0.102222
Internal energy at 0 K (Hartree): -466.204006
Internal energy at 298.15 K (Hartree): -466.195556
Enthalpy at 298.15 K (Hartree): -466.194612
Free energy at 298.15 K (Hartree): -466.23775
Heat capacity at 298.15 K (cal/mol K): 30.086
Atomization energy at 0 K (kcal/mol): -1366.991333469
Atomization energy at 298.15 K (kcal/mol): -1374.130503362
Atomization enthalpy at 298.15 K (kcal/mol): -1381.834431355
Atomization free energy at 298.15 K (kcal/mol): -1270.797968823