Molecule SMILES: CCN1C=NC(=N)N=N1
Rotational constants A, B, C (GHz): 4.75433, 1.09565, 0.95699
Dipole moment mu (Debye): 5.855
Isotropic polarizability alpha (Bohr^3): 77.99
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): -0.0702
HOMO-LUMO gap (Hartree): 0.1742
Electronic spatial extent r2 (Bohr^2): 1224.826
Zero-point vibrational energy (Hartree): 0.124938
Internal energy at 0 K (Hartree): -430.219115
Internal energy at 298.15 K (Hartree): -430.21092
Enthalpy at 298.15 K (Hartree): -430.209976
Free energy at 298.15 K (Hartree): -430.253091
Heat capacity at 298.15 K (cal/mol K): 29.48
Atomization energy at 0 K (kcal/mol): -1512.805599799
Atomization energy at 298.15 K (kcal/mol): -1521.882517484
Atomization enthalpy at 298.15 K (kcal/mol): -1530.772437487
Atomization free energy at 298.15 K (kcal/mol): -1403.642879141