Molecule SMILES: Cn1c(ncn1)C#N
Rotational constants A, B, C (GHz): 3.82751, 2.04651, 1.34486
Dipole moment mu (Debye): 3.4023
Isotropic polarizability alpha (Bohr^3): 63.09
HOMO energy (Hartree): -0.284
LUMO energy (Hartree): -0.0597
HOMO-LUMO gap (Hartree): 0.2243
Electronic spatial extent r2 (Bohr^2): 832.6318
Zero-point vibrational energy (Hartree): 0.086123
Internal energy at 0 K (Hartree): -373.737491
Internal energy at 298.15 K (Hartree): -373.730662
Enthalpy at 298.15 K (Hartree): -373.729718
Free energy at 298.15 K (Hartree): -373.769051
Heat capacity at 298.15 K (cal/mol K): 23.442
Atomization energy at 0 K (kcal/mol): -1263.719667303
Atomization energy at 298.15 K (kcal/mol): -1270.099551306
Atomization enthalpy at 298.15 K (kcal/mol): -1276.618114798
Atomization free energy at 298.15 K (kcal/mol): -1182.532552883