Molecule SMILES: CC1=NN2C3CC3C2=N1
Rotational constants A, B, C (GHz): 5.06527, 1.319, 1.19871
Dipole moment mu (Debye): 2.8399
Isotropic polarizability alpha (Bohr^3): 74.91
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.0118
HOMO-LUMO gap (Hartree): 0.2332
Electronic spatial extent r2 (Bohr^2): 1047.312
Zero-point vibrational energy (Hartree): 0.126248
Internal energy at 0 K (Hartree): -396.889684
Internal energy at 298.15 K (Hartree): -396.882658
Enthalpy at 298.15 K (Hartree): -396.881714
Free energy at 298.15 K (Hartree): -396.92119
Heat capacity at 298.15 K (cal/mol K): 26.989
Atomization energy at 0 K (kcal/mol): -1603.635645022
Atomization energy at 298.15 K (kcal/mol): -1613.447375746
Atomization enthalpy at 298.15 K (kcal/mol): -1622.337295749
Atomization free energy at 298.15 K (kcal/mol): -1493.539190972