Molecule SMILES: N=C1C=CNC=C1C#N
Rotational constants A, B, C (GHz): 2.99272, 1.50959, 1.00344
Dipole moment mu (Debye): 8.7552
Isotropic polarizability alpha (Bohr^3): 80.33
HOMO energy (Hartree): -0.2174
LUMO energy (Hartree): -0.0479
HOMO-LUMO gap (Hartree): 0.1694
Electronic spatial extent r2 (Bohr^2): 1089.9258
Zero-point vibrational energy (Hartree): 0.10438
Internal energy at 0 K (Hartree): -395.780866
Internal energy at 298.15 K (Hartree): -395.773553
Enthalpy at 298.15 K (Hartree): -395.772609
Free energy at 298.15 K (Hartree): -395.812751
Heat capacity at 298.15 K (cal/mol K): 27.758
Atomization energy at 0 K (kcal/mol): -1535.693990574
Atomization energy at 298.15 K (kcal/mol): -1543.548520727
Atomization enthalpy at 298.15 K (kcal/mol): -1551.25244872
Atomization free energy at 298.15 K (kcal/mol): -1439.206324207