Molecule SMILES: CCN=C1C=NNN=N1
Rotational constants A, B, C (GHz): 4.69124, 0.98396, 0.85068
Dipole moment mu (Debye): 1.7232
Isotropic polarizability alpha (Bohr^3): 81.25
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): -0.0675
HOMO-LUMO gap (Hartree): 0.1662
Electronic spatial extent r2 (Bohr^2): 1340.0626
Zero-point vibrational energy (Hartree): 0.124701
Internal energy at 0 K (Hartree): -430.189438
Internal energy at 298.15 K (Hartree): -430.181035
Enthalpy at 298.15 K (Hartree): -430.180091
Free energy at 298.15 K (Hartree): -430.224405
Heat capacity at 298.15 K (cal/mol K): 29.786
Atomization energy at 0 K (kcal/mol): -1494.183015206
Atomization energy at 298.15 K (kcal/mol): -1503.129411019
Atomization enthalpy at 298.15 K (kcal/mol): -1512.019331022
Atomization free energy at 298.15 K (kcal/mol): -1385.642155967