Molecule SMILES: N=C1C=C2CCN2N=N1
Rotational constants A, B, C (GHz): 4.21396, 1.42353, 1.08362
Dipole moment mu (Debye): 5.8916
Isotropic polarizability alpha (Bohr^3): 79.85
HOMO energy (Hartree): -0.2185
LUMO energy (Hartree): -0.0537
HOMO-LUMO gap (Hartree): 0.1648
Electronic spatial extent r2 (Bohr^2): 1055.654
Zero-point vibrational energy (Hartree): 0.114793
Internal energy at 0 K (Hartree): -412.941444
Internal energy at 298.15 K (Hartree): -412.934433
Enthalpy at 298.15 K (Hartree): -412.933489
Free energy at 298.15 K (Hartree): -412.973197
Heat capacity at 298.15 K (cal/mol K): 26.622
Atomization energy at 0 K (kcal/mol): -1487.511339518
Atomization energy at 298.15 K (kcal/mol): -1496.4433026241
Atomization enthalpy at 298.15 K (kcal/mol): -1504.740226622
Atomization free energy at 298.15 K (kcal/mol): -1383.9472541581