Molecule SMILES: Cc1c(c(on1)C)C#N
Rotational constants A, B, C (GHz): 1.9667, 1.90127, 0.97847
Dipole moment mu (Debye): 1.633
Isotropic polarizability alpha (Bohr^3): 74.8
HOMO energy (Hartree): -0.2705
LUMO energy (Hartree): -0.0404
HOMO-LUMO gap (Hartree): 0.2301
Electronic spatial extent r2 (Bohr^2): 1150.0415
Zero-point vibrational energy (Hartree): 0.111835
Internal energy at 0 K (Hartree): -416.841729
Internal energy at 298.15 K (Hartree): -416.833019
Enthalpy at 298.15 K (Hartree): -416.832075
Free energy at 298.15 K (Hartree): -416.875646
Heat capacity at 298.15 K (cal/mol K): 30.382
Atomization energy at 0 K (kcal/mol): -1585.814389422
Atomization energy at 298.15 K (kcal/mol): -1593.680842246
Atomization enthalpy at 298.15 K (kcal/mol): -1601.977766244
Atomization free energy at 298.15 K (kcal/mol): -1483.968423704