Molecule SMILES: N=C1NC=CN=C1C#N
Rotational constants A, B, C (GHz): 3.09993, 1.55993, 1.03773
Dipole moment mu (Debye): 6.2008
Isotropic polarizability alpha (Bohr^3): 78.8
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): -0.0943
HOMO-LUMO gap (Hartree): 0.1349
Electronic spatial extent r2 (Bohr^2): 1046.2757
Zero-point vibrational energy (Hartree): 0.092266
Internal energy at 0 K (Hartree): -411.831124
Internal energy at 298.15 K (Hartree): -411.824056
Enthalpy at 298.15 K (Hartree): -411.823112
Free energy at 298.15 K (Hartree): -411.862899
Heat capacity at 298.15 K (cal/mol K): 26.502
Atomization energy at 0 K (kcal/mol): -1418.627166552
Atomization energy at 298.15 K (kcal/mol): -1425.746256157
Atomization enthalpy at 298.15 K (kcal/mol): -1432.857188145
Atomization free energy at 298.15 K (kcal/mol): -1328.447848162