Molecule SMILES: N=CN1C(C#C)C1C#C
Rotational constants A, B, C (GHz): 1.94208, 1.6037, 1.23926
Dipole moment mu (Debye): 2.1518
Isotropic polarizability alpha (Bohr^3): 79.87
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0045
HOMO-LUMO gap (Hartree): 0.2417
Electronic spatial extent r2 (Bohr^2): 1081.6632
Zero-point vibrational energy (Hartree): 0.109658
Internal energy at 0 K (Hartree): -379.562041
Internal energy at 298.15 K (Hartree): -379.55302
Enthalpy at 298.15 K (Hartree): -379.552076
Free energy at 298.15 K (Hartree): -379.595854
Heat capacity at 298.15 K (cal/mol K): 32.881
Atomization energy at 0 K (kcal/mol): -1546.983504993
Atomization energy at 298.15 K (kcal/mol): -1554.655430027
Atomization enthalpy at 298.15 K (kcal/mol): -1562.952354025
Atomization free energy at 298.15 K (kcal/mol): -1445.328302011