Molecule SMILES: c1c(noc1C#N)C#N
Rotational constants A, B, C (GHz): 7.02778, 0.91339, 0.80833
Dipole moment mu (Debye): 1.4839
Isotropic polarizability alpha (Bohr^3): 68.91
HOMO energy (Hartree): -0.3171
LUMO energy (Hartree): -0.1059
HOMO-LUMO gap (Hartree): 0.2112
Electronic spatial extent r2 (Bohr^2): 1248.668
Zero-point vibrational energy (Hartree): 0.055077
Internal energy at 0 K (Hartree): -430.471407
Internal energy at 298.15 K (Hartree): -430.464466
Enthalpy at 298.15 K (Hartree): -430.463522
Free energy at 298.15 K (Hartree): -430.503282
Heat capacity at 298.15 K (cal/mol K): 24.329
Atomization energy at 0 K (kcal/mol): -1205.515070008
Atomization energy at 298.15 K (kcal/mol): -1210.0481950241
Atomization enthalpy at 298.15 K (kcal/mol): -1215.380138997
Atomization free energy at 298.15 K (kcal/mol): -1135.507028423