Molecule SMILES: N=C1NC=NC=C1C#C
Rotational constants A, B, C (GHz): 3.06865, 1.52119, 1.01703
Dipole moment mu (Debye): 3.1064
Isotropic polarizability alpha (Bohr^3): 83.69
HOMO energy (Hartree): -0.2149
LUMO energy (Hartree): -0.0569
HOMO-LUMO gap (Hartree): 0.1581
Electronic spatial extent r2 (Bohr^2): 1083.935
Zero-point vibrational energy (Hartree): 0.102859
Internal energy at 0 K (Hartree): -395.736667
Internal energy at 298.15 K (Hartree): -395.729217
Enthalpy at 298.15 K (Hartree): -395.728273
Free energy at 298.15 K (Hartree): -395.768587
Heat capacity at 298.15 K (cal/mol K): 28.538
Atomization energy at 0 K (kcal/mol): -1507.958720283
Atomization energy at 298.15 K (kcal/mol): -1515.727281703
Atomization enthalpy at 298.15 K (kcal/mol): -1523.431209696
Atomization free energy at 298.15 K (kcal/mol): -1411.493016731