Molecule SMILES: N=C1NC=C(N=C1)C#C
Rotational constants A, B, C (GHz): 5.75612, 1.04625, 0.88533
Dipole moment mu (Debye): 1.8823
Isotropic polarizability alpha (Bohr^3): 88.16
HOMO energy (Hartree): -0.2064
LUMO energy (Hartree): -0.0604
HOMO-LUMO gap (Hartree): 0.1461
Electronic spatial extent r2 (Bohr^2): 1225.8398
Zero-point vibrational energy (Hartree): 0.102468
Internal energy at 0 K (Hartree): -395.728418
Internal energy at 298.15 K (Hartree): -395.720932
Enthalpy at 298.15 K (Hartree): -395.719988
Free energy at 298.15 K (Hartree): -395.760401
Heat capacity at 298.15 K (cal/mol K): 28.782
Atomization energy at 0 K (kcal/mol): -1502.782398542
Atomization energy at 298.15 K (kcal/mol): -1510.528369638
Atomization enthalpy at 298.15 K (kcal/mol): -1518.232297631
Atomization free energy at 298.15 K (kcal/mol): -1406.356228057