Molecule SMILES: CN=C1NN=CC=C1N
Rotational constants A, B, C (GHz): 2.55288, 1.635, 1.00327
Dipole moment mu (Debye): 1.6699
Isotropic polarizability alpha (Bohr^3): 84.34
HOMO energy (Hartree): -0.1881
LUMO energy (Hartree): -0.0222
HOMO-LUMO gap (Hartree): 0.1659
Electronic spatial extent r2 (Bohr^2): 1148.4508
Zero-point vibrational energy (Hartree): 0.138222
Internal energy at 0 K (Hartree): -414.208738
Internal energy at 298.15 K (Hartree): -414.200401
Enthalpy at 298.15 K (Hartree): -414.199457
Free energy at 298.15 K (Hartree): -414.241311
Heat capacity at 298.15 K (cal/mol K): 31.823
Atomization energy at 0 K (kcal/mol): -1654.89811025
Atomization energy at 298.15 K (kcal/mol): -1664.77510191
Atomization enthalpy at 298.15 K (kcal/mol): -1674.258017918
Atomization free energy at 298.15 K (kcal/mol): -1538.477620498