Molecule SMILES: CN1C=C(C)C(=N)N=N1
Rotational constants A, B, C (GHz): 3.06074, 1.43113, 0.98713
Dipole moment mu (Debye): 5.1848
Isotropic polarizability alpha (Bohr^3): 84.2
HOMO energy (Hartree): -0.2139
LUMO energy (Hartree): -0.0468
HOMO-LUMO gap (Hartree): 0.1671
Electronic spatial extent r2 (Bohr^2): 1179.6023
Zero-point vibrational energy (Hartree): 0.136259
Internal energy at 0 K (Hartree): -414.172984
Internal energy at 298.15 K (Hartree): -414.164388
Enthalpy at 298.15 K (Hartree): -414.163444
Free energy at 298.15 K (Hartree): -414.20643
Heat capacity at 298.15 K (cal/mol K): 31.355
Atomization energy at 0 K (kcal/mol): -1632.462153464
Atomization energy at 298.15 K (kcal/mol): -1642.176620293
Atomization enthalpy at 298.15 K (kcal/mol): -1651.659536301
Atomization free energy at 298.15 K (kcal/mol): -1516.5894790691