Molecule SMILES: Cc1ccn(c1C#N)C
Rotational constants A, B, C (GHz): 2.02035, 1.91526, 0.99553
Dipole moment mu (Debye): 4.2955
Isotropic polarizability alpha (Bohr^3): 84.58
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): -0.0166
HOMO-LUMO gap (Hartree): 0.2072
Electronic spatial extent r2 (Bohr^2): 1162.3851
Zero-point vibrational energy (Hartree): 0.13654
Internal energy at 0 K (Hartree): -380.935968
Internal energy at 298.15 K (Hartree): -380.926855
Enthalpy at 298.15 K (Hartree): -380.925911
Free energy at 298.15 K (Hartree): -380.970709
Heat capacity at 298.15 K (cal/mol K): 31.945
Atomization energy at 0 K (kcal/mol): -1781.283442922
Atomization energy at 298.15 K (kcal/mol): -1790.6747426161
Atomization enthalpy at 298.15 K (kcal/mol): -1800.157658624
Atomization free energy at 298.15 K (kcal/mol): -1666.83960652