Molecule SMILES: CN=C1C=NN(C)N=N1
Rotational constants A, B, C (GHz): 5.01057, 1.08315, 0.90061
Dipole moment mu (Debye): 2.5777
Isotropic polarizability alpha (Bohr^3): 84.09
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): -0.0644
HOMO-LUMO gap (Hartree): 0.1627
Electronic spatial extent r2 (Bohr^2): 1273.8567
Zero-point vibrational energy (Hartree): 0.123492
Internal energy at 0 K (Hartree): -430.188221
Internal energy at 298.15 K (Hartree): -430.179373
Enthalpy at 298.15 K (Hartree): -430.178429
Free energy at 298.15 K (Hartree): -430.223104
Heat capacity at 298.15 K (cal/mol K): 30.416
Atomization energy at 0 K (kcal/mol): -1493.419336753
Atomization energy at 298.15 K (kcal/mol): -1502.086491061
Atomization enthalpy at 298.15 K (kcal/mol): -1510.976411064
Atomization free energy at 298.15 K (kcal/mol): -1384.825766758