Molecule SMILES: Cn1cc(nc1)CC#N
Rotational constants A, B, C (GHz): 3.79458, 1.02593, 0.81578
Dipole moment mu (Debye): 4.6286
Isotropic polarizability alpha (Bohr^3): 75.28
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.018
HOMO-LUMO gap (Hartree): 0.2516
Electronic spatial extent r2 (Bohr^2): 1345.3118
Zero-point vibrational energy (Hartree): 0.125655
Internal energy at 0 K (Hartree): -396.98568
Internal energy at 298.15 K (Hartree): -396.977151
Enthalpy at 298.15 K (Hartree): -396.976207
Free energy at 298.15 K (Hartree): -397.020154
Heat capacity at 298.15 K (cal/mol K): 29.837
Atomization energy at 0 K (kcal/mol): -1663.873998986
Atomization energy at 298.15 K (kcal/mol): -1672.742583683
Atomization enthalpy at 298.15 K (kcal/mol): -1681.632503686
Atomization free energy at 298.15 K (kcal/mol): -1555.639991648