Molecule SMILES: c1nc([nH]n1)CC#N
Rotational constants A, B, C (GHz): 6.31635, 1.41797, 1.1663
Dipole moment mu (Debye): 1.45
Isotropic polarizability alpha (Bohr^3): 58.67
HOMO energy (Hartree): -0.2772
LUMO energy (Hartree): -0.0068
HOMO-LUMO gap (Hartree): 0.2705
Electronic spatial extent r2 (Bohr^2): 927.4431
Zero-point vibrational energy (Hartree): 0.086673
Internal energy at 0 K (Hartree): -373.741645
Internal energy at 298.15 K (Hartree): -373.735025
Enthalpy at 298.15 K (Hartree): -373.734081
Free energy at 298.15 K (Hartree): -373.773596
Heat capacity at 298.15 K (cal/mol K): 22.944
Atomization energy at 0 K (kcal/mol): -1266.326339689
Atomization energy at 298.15 K (kcal/mol): -1272.837373073
Atomization enthalpy at 298.15 K (kcal/mol): -1279.355936565
Atomization free energy at 298.15 K (kcal/mol): -1185.384581288