Molecule SMILES: N=C1NC(=CN=C1)C#C
Rotational constants A, B, C (GHz): 3.47551, 1.28641, 0.93889
Dipole moment mu (Debye): 2.2229
Isotropic polarizability alpha (Bohr^3): 87.1
HOMO energy (Hartree): -0.2094
LUMO energy (Hartree): -0.0715
HOMO-LUMO gap (Hartree): 0.1378
Electronic spatial extent r2 (Bohr^2): 1162.3858
Zero-point vibrational energy (Hartree): 0.102492
Internal energy at 0 K (Hartree): -395.728388
Internal energy at 298.15 K (Hartree): -395.720896
Enthalpy at 298.15 K (Hartree): -395.719952
Free energy at 298.15 K (Hartree): -395.760417
Heat capacity at 298.15 K (cal/mol K): 28.711
Atomization energy at 0 K (kcal/mol): -1502.763573272
Atomization energy at 298.15 K (kcal/mol): -1510.505779314
Atomization enthalpy at 298.15 K (kcal/mol): -1518.209707307
Atomization free energy at 298.15 K (kcal/mol): -1406.366268201