Molecule SMILES: CC1CN2N=NC=C2C1
Rotational constants A, B, C (GHz): 4.64918, 1.22899, 1.00822
Dipole moment mu (Debye): 5.5171
Isotropic polarizability alpha (Bohr^3): 77.47
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0104
HOMO-LUMO gap (Hartree): 0.2556
Electronic spatial extent r2 (Bohr^2): 1167.9805
Zero-point vibrational energy (Hartree): 0.151194
Internal energy at 0 K (Hartree): -398.146426
Internal energy at 298.15 K (Hartree): -398.139073
Enthalpy at 298.15 K (Hartree): -398.138129
Free energy at 298.15 K (Hartree): -398.17834
Heat capacity at 298.15 K (cal/mol K): 28.343
Atomization energy at 0 K (kcal/mol): -1764.400940786
Atomization energy at 298.15 K (kcal/mol): -1775.784581555
Atomization enthalpy at 298.15 K (kcal/mol): -1785.860493568
Atomization free energy at 298.15 K (kcal/mol): -1641.189548636