Molecule SMILES: N=C1C=CNN=C1C#C
Rotational constants A, B, C (GHz): 3.06642, 1.54127, 1.02572
Dipole moment mu (Debye): 4.4944
Isotropic polarizability alpha (Bohr^3): 84.08
HOMO energy (Hartree): -0.2085
LUMO energy (Hartree): -0.0477
HOMO-LUMO gap (Hartree): 0.1608
Electronic spatial extent r2 (Bohr^2): 1079.7385
Zero-point vibrational energy (Hartree): 0.102358
Internal energy at 0 K (Hartree): -395.69935
Internal energy at 298.15 K (Hartree): -395.691794
Enthalpy at 298.15 K (Hartree): -395.69085
Free energy at 298.15 K (Hartree): -395.731403
Heat capacity at 298.15 K (cal/mol K): 28.999
Atomization energy at 0 K (kcal/mol): -1484.54196693
Atomization energy at 298.15 K (kcal/mol): -1492.244012396
Atomization enthalpy at 298.15 K (kcal/mol): -1499.947940389
Atomization free energy at 298.15 K (kcal/mol): -1388.159722075