Molecule SMILES: N=C1C=NNC=C1C#C
Rotational constants A, B, C (GHz): 3.09706, 1.48368, 1.00312
Dipole moment mu (Debye): 3.7506
Isotropic polarizability alpha (Bohr^3): 84.33
HOMO energy (Hartree): -0.2075
LUMO energy (Hartree): -0.0479
HOMO-LUMO gap (Hartree): 0.1596
Electronic spatial extent r2 (Bohr^2): 1095.124
Zero-point vibrational energy (Hartree): 0.102576
Internal energy at 0 K (Hartree): -395.702435
Internal energy at 298.15 K (Hartree): -395.694862
Enthalpy at 298.15 K (Hartree): -395.693918
Free energy at 298.15 K (Hartree): -395.734526
Heat capacity at 298.15 K (cal/mol K): 28.925
Atomization energy at 0 K (kcal/mol): -1486.477832195
Atomization energy at 298.15 K (kcal/mol): -1494.169210008
Atomization enthalpy at 298.15 K (kcal/mol): -1501.873138001
Atomization free energy at 298.15 K (kcal/mol): -1390.119432682