Molecule SMILES: c1conc1C#N
Rotational constants A, B, C (GHz): 9.65728, 2.00903, 1.66306
Dipole moment mu (Debye): 4.8051
Isotropic polarizability alpha (Bohr^3): 50.77
HOMO energy (Hartree): -0.2995
LUMO energy (Hartree): -0.0655
HOMO-LUMO gap (Hartree): 0.234
Electronic spatial extent r2 (Bohr^2): 656.2298
Zero-point vibrational energy (Hartree): 0.056641
Internal energy at 0 K (Hartree): -338.23459
Internal energy at 298.15 K (Hartree): -338.229406
Enthalpy at 298.15 K (Hartree): -338.228462
Free energy at 298.15 K (Hartree): -338.263666
Heat capacity at 298.15 K (cal/mol K): 18.266
Atomization energy at 0 K (kcal/mol): -1013.210544395
Atomization energy at 298.15 K (kcal/mol): -1017.957022471
Atomization enthalpy at 298.15 K (kcal/mol): -1022.697225457
Atomization free energy at 298.15 K (kcal/mol): -953.322967962