Molecule SMILES: N=C1NN=C(N1)C#N
Rotational constants A, B, C (GHz): 6.93736, 1.38941, 1.15758
Dipole moment mu (Debye): 2.9857
Isotropic polarizability alpha (Bohr^3): 62.44
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): -0.0581
HOMO-LUMO gap (Hartree): 0.1673
Electronic spatial extent r2 (Bohr^2): 924.4461
Zero-point vibrational energy (Hartree): 0.07422
Internal energy at 0 K (Hartree): -389.777793
Internal energy at 298.15 K (Hartree): -389.771024
Enthalpy at 298.15 K (Hartree): -389.77008
Free energy at 298.15 K (Hartree): -389.808797
Heat capacity at 298.15 K (cal/mol K): 24.409
Atomization energy at 0 K (kcal/mol): -1140.405363677
Atomization energy at 298.15 K (kcal/mol): -1145.933717967
Atomization enthalpy at 298.15 K (kcal/mol): -1151.859285454
Atomization free energy at 298.15 K (kcal/mol): -1065.24672822