Molecule SMILES: N=C1NN=CC=C1C#N
Rotational constants A, B, C (GHz): 3.14527, 1.50172, 1.01642
Dipole moment mu (Debye): 5.1942
Isotropic polarizability alpha (Bohr^3): 77.31
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): -0.0966
HOMO-LUMO gap (Hartree): 0.1399
Electronic spatial extent r2 (Bohr^2): 1061.4757
Zero-point vibrational energy (Hartree): 0.092099
Internal energy at 0 K (Hartree): -411.810203
Internal energy at 298.15 K (Hartree): -411.803074
Enthalpy at 298.15 K (Hartree): -411.802129
Free energy at 298.15 K (Hartree): -411.842033
Heat capacity at 298.15 K (cal/mol K): 26.62
Atomization energy at 0 K (kcal/mol): -1405.499050763
Atomization energy at 298.15 K (kcal/mol): -1412.579862319
Atomization enthalpy at 298.15 K (kcal/mol): -1419.690166798
Atomization free energy at 298.15 K (kcal/mol): -1315.354245368