Molecule SMILES: c1c(n[nH]n1)C(=O)C#N
Rotational constants A, B, C (GHz): 3.81334, 1.2409, 0.93624
Dipole moment mu (Debye): 4.2921
Isotropic polarizability alpha (Bohr^3): 64.22
HOMO energy (Hartree): -0.3065
LUMO energy (Hartree): -0.1066
HOMO-LUMO gap (Hartree): 0.1998
Electronic spatial extent r2 (Bohr^2): 1107.9338
Zero-point vibrational energy (Hartree): 0.067944
Internal energy at 0 K (Hartree): -447.743852
Internal energy at 298.15 K (Hartree): -447.736749
Enthalpy at 298.15 K (Hartree): -447.735804
Free energy at 298.15 K (Hartree): -447.776284
Heat capacity at 298.15 K (cal/mol K): 24.516
Atomization energy at 0 K (kcal/mol): -1227.529968255
Atomization energy at 298.15 K (kcal/mol): -1232.849362048
Atomization enthalpy at 298.15 K (kcal/mol): -1238.773674517
Atomization free energy at 298.15 K (kcal/mol): -1150.877861378