Molecule SMILES: N=C1C=CNN=C1C#N
Rotational constants A, B, C (GHz): 3.06198, 1.55518, 1.03135
Dipole moment mu (Debye): 6.7137
Isotropic polarizability alpha (Bohr^3): 76.93
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): -0.0771
HOMO-LUMO gap (Hartree): 0.1553
Electronic spatial extent r2 (Bohr^2): 1051.1048
Zero-point vibrational energy (Hartree): 0.092219
Internal energy at 0 K (Hartree): -411.804968
Internal energy at 298.15 K (Hartree): -411.797825
Enthalpy at 298.15 K (Hartree): -411.796881
Free energy at 298.15 K (Hartree): -411.836779
Heat capacity at 298.15 K (cal/mol K): 26.77
Atomization energy at 0 K (kcal/mol): -1402.214041148
Atomization energy at 298.15 K (kcal/mol): -1409.286067578
Atomization enthalpy at 298.15 K (kcal/mol): -1416.396999566
Atomization free energy at 298.15 K (kcal/mol): -1312.057313082