Molecule SMILES: CC1=CC(C)(NC1)C#N
Rotational constants A, B, C (GHz): 2.70785, 1.17876, 1.11454
Dipole moment mu (Debye): 3.6626
Isotropic polarizability alpha (Bohr^3): 83.06
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): -0.0005
HOMO-LUMO gap (Hartree): 0.2365
Electronic spatial extent r2 (Bohr^2): 1227.8591
Zero-point vibrational energy (Hartree): 0.158884
Internal energy at 0 K (Hartree): -382.096508
Internal energy at 298.15 K (Hartree): -382.087228
Enthalpy at 298.15 K (Hartree): -382.086284
Free energy at 298.15 K (Hartree): -382.130337
Heat capacity at 298.15 K (cal/mol K): 34.488
Atomization energy at 0 K (kcal/mol): -1881.681117868
Atomization energy at 298.15 K (kcal/mol): -1892.744729047
Atomization enthalpy at 298.15 K (kcal/mol): -1903.413637065
Atomization free energy at 298.15 K (kcal/mol): -1753.2940314861