Molecule SMILES: CC1CN2N=CN=C2C1
Rotational constants A, B, C (GHz): 4.55954, 1.26169, 1.02755
Dipole moment mu (Debye): 3.8903
Isotropic polarizability alpha (Bohr^3): 76.91
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0196
HOMO-LUMO gap (Hartree): 0.2668
Electronic spatial extent r2 (Bohr^2): 1153.6613
Zero-point vibrational energy (Hartree): 0.151905
Internal energy at 0 K (Hartree): -398.173856
Internal energy at 298.15 K (Hartree): -398.166553
Enthalpy at 298.15 K (Hartree): -398.165609
Free energy at 298.15 K (Hartree): -398.205748
Heat capacity at 298.15 K (cal/mol K): 28.05
Atomization energy at 0 K (kcal/mol): -1781.613512656
Atomization energy at 298.15 K (kcal/mol): -1793.0285288751
Atomization enthalpy at 298.15 K (kcal/mol): -1803.104440888
Atomization free energy at 298.15 K (kcal/mol): -1658.3883153081