Molecule SMILES: CC1=NCC(=N)N1
Rotational constants A, B, C (GHz): 6.40785, 2.14526, 1.63986
Dipole moment mu (Debye): 3.828
Isotropic polarizability alpha (Bohr^3): 60.78
HOMO energy (Hartree): -0.2269
LUMO energy (Hartree): 0.0032
HOMO-LUMO gap (Hartree): 0.2301
Electronic spatial extent r2 (Bohr^2): 739.6791
Zero-point vibrational energy (Hartree): 0.114643
Internal energy at 0 K (Hartree): -320.79327
Internal energy at 298.15 K (Hartree): -320.786548
Enthalpy at 298.15 K (Hartree): -320.785604
Free energy at 298.15 K (Hartree): -320.82383
Heat capacity at 298.15 K (cal/mol K): 24.491
Atomization energy at 0 K (kcal/mol): -1350.831094192
Atomization energy at 298.15 K (kcal/mol): -1359.055227146
Atomization enthalpy at 298.15 K (kcal/mol): -1366.760410157
Atomization free energy at 298.15 K (kcal/mol): -1258.395253438