Molecule SMILES: N=C1NC=NC(=C1)C#C
Rotational constants A, B, C (GHz): 3.69539, 1.23324, 0.92466
Dipole moment mu (Debye): 2.7818
Isotropic polarizability alpha (Bohr^3): 84.67
HOMO energy (Hartree): -0.2198
LUMO energy (Hartree): -0.0579
HOMO-LUMO gap (Hartree): 0.1619
Electronic spatial extent r2 (Bohr^2): 1178.4892
Zero-point vibrational energy (Hartree): 0.102637
Internal energy at 0 K (Hartree): -395.736411
Internal energy at 298.15 K (Hartree): -395.728965
Enthalpy at 298.15 K (Hartree): -395.728021
Free energy at 298.15 K (Hartree): -395.768359
Heat capacity at 298.15 K (cal/mol K): 28.6
Atomization energy at 0 K (kcal/mol): -1507.798077979
Atomization energy at 298.15 K (kcal/mol): -1515.569149435
Atomization enthalpy at 298.15 K (kcal/mol): -1523.273077428
Atomization free energy at 298.15 K (kcal/mol): -1411.349944679