Molecule SMILES: N=C1N=CNC=C1C#C
Rotational constants A, B, C (GHz): 3.09873, 1.51471, 1.01739
Dipole moment mu (Debye): 5.9761
Isotropic polarizability alpha (Bohr^3): 82.72
HOMO energy (Hartree): -0.2097
LUMO energy (Hartree): -0.0414
HOMO-LUMO gap (Hartree): 0.1683
Electronic spatial extent r2 (Bohr^2): 1084.3976
Zero-point vibrational energy (Hartree): 0.102774
Internal energy at 0 K (Hartree): -395.732216
Internal energy at 298.15 K (Hartree): -395.724626
Enthalpy at 298.15 K (Hartree): -395.723682
Free energy at 298.15 K (Hartree): -395.764378
Heat capacity at 298.15 K (cal/mol K): 28.91
Atomization energy at 0 K (kcal/mol): -1505.165677724
Atomization energy at 298.15 K (kcal/mol): -1512.846387884
Atomization enthalpy at 298.15 K (kcal/mol): -1520.550315877
Atomization free energy at 298.15 K (kcal/mol): -1408.85183135