Molecule SMILES: N=C1C=NNN=C1C#C
Rotational constants A, B, C (GHz): 3.15383, 1.53307, 1.03161
Dipole moment mu (Debye): 2.0105
Isotropic polarizability alpha (Bohr^3): 80.88
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): -0.0642
HOMO-LUMO gap (Hartree): 0.16
Electronic spatial extent r2 (Bohr^2): 1057.2152
Zero-point vibrational energy (Hartree): 0.090379
Internal energy at 0 K (Hartree): -411.729079
Internal energy at 298.15 K (Hartree): -411.721632
Enthalpy at 298.15 K (Hartree): -411.720688
Free energy at 298.15 K (Hartree): -411.761197
Heat capacity at 298.15 K (cal/mol K): 27.967
Atomization energy at 0 K (kcal/mol): -1354.593010647
Atomization energy at 298.15 K (kcal/mol): -1361.474274341
Atomization enthalpy at 298.15 K (kcal/mol): -1368.585206329
Atomization free energy at 298.15 K (kcal/mol): -1264.628927844