Molecule SMILES: CN=C1C=NNC=C1C
Rotational constants A, B, C (GHz): 2.44517, 1.57796, 0.97053
Dipole moment mu (Debye): 3.1401
Isotropic polarizability alpha (Bohr^3): 87.94
HOMO energy (Hartree): -0.1959
LUMO energy (Hartree): -0.0291
HOMO-LUMO gap (Hartree): 0.1668
Electronic spatial extent r2 (Bohr^2): 1203.2249
Zero-point vibrational energy (Hartree): 0.148712
Internal energy at 0 K (Hartree): -398.139922
Internal energy at 298.15 K (Hartree): -398.131235
Enthalpy at 298.15 K (Hartree): -398.13029
Free energy at 298.15 K (Hartree): -398.173143
Heat capacity at 298.15 K (cal/mol K): 32.29
Atomization energy at 0 K (kcal/mol): -1760.31962225
Atomization energy at 298.15 K (kcal/mol): -1770.866166013
Atomization enthalpy at 298.15 K (kcal/mol): -1780.941450517
Atomization free energy at 298.15 K (kcal/mol): -1637.928384363