Molecule SMILES: N=C1C=C2CCN2C=N1
Rotational constants A, B, C (GHz): 4.19059, 1.3795, 1.05172
Dipole moment mu (Debye): 6.7157
Isotropic polarizability alpha (Bohr^3): 82.67
HOMO energy (Hartree): -0.1987
LUMO energy (Hartree): -0.0192
HOMO-LUMO gap (Hartree): 0.1795
Electronic spatial extent r2 (Bohr^2): 1093.4135
Zero-point vibrational energy (Hartree): 0.127728
Internal energy at 0 K (Hartree): -396.944802
Internal energy at 298.15 K (Hartree): -396.937668
Enthalpy at 298.15 K (Hartree): -396.936724
Free energy at 298.15 K (Hartree): -396.976859
Heat capacity at 298.15 K (cal/mol K): 27.08
Atomization energy at 0 K (kcal/mol): -1638.222686084
Atomization energy at 298.15 K (kcal/mol): -1647.966645836
Atomization enthalpy at 298.15 K (kcal/mol): -1656.856565839
Atomization free energy at 298.15 K (kcal/mol): -1528.471989493