Molecule SMILES: CN=C1C=NNC=C1N
Rotational constants A, B, C (GHz): 2.57422, 1.57609, 0.98437
Dipole moment mu (Debye): 3.2354
Isotropic polarizability alpha (Bohr^3): 86.79
HOMO energy (Hartree): -0.1782
LUMO energy (Hartree): -0.0218
HOMO-LUMO gap (Hartree): 0.1564
Electronic spatial extent r2 (Bohr^2): 1164.7249
Zero-point vibrational energy (Hartree): 0.138209
Internal energy at 0 K (Hartree): -414.193414
Internal energy at 298.15 K (Hartree): -414.185093
Enthalpy at 298.15 K (Hartree): -414.184148
Free energy at 298.15 K (Hartree): -414.22601
Heat capacity at 298.15 K (cal/mol K): 31.905
Atomization energy at 0 K (kcal/mol): -1645.282162334
Atomization energy at 298.15 K (kcal/mol): -1655.169194138
Atomization enthalpy at 298.15 K (kcal/mol): -1664.651482637
Atomization free energy at 298.15 K (kcal/mol): -1528.876105289