Molecule SMILES: CC1=CCC(NC1)C#N
Rotational constants A, B, C (GHz): 4.57344, 0.96047, 0.82338
Dipole moment mu (Debye): 4.7034
Isotropic polarizability alpha (Bohr^3): 82.68
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0091
HOMO-LUMO gap (Hartree): 0.251
Electronic spatial extent r2 (Bohr^2): 1384.4882
Zero-point vibrational energy (Hartree): 0.160822
Internal energy at 0 K (Hartree): -382.094229
Internal energy at 298.15 K (Hartree): -382.085532
Enthalpy at 298.15 K (Hartree): -382.084588
Free energy at 298.15 K (Hartree): -382.127564
Heat capacity at 298.15 K (cal/mol K): 32.704
Atomization energy at 0 K (kcal/mol): -1880.251024857
Atomization energy at 298.15 K (kcal/mol): -1891.6804737831
Atomization enthalpy at 298.15 K (kcal/mol): -1902.349381801
Atomization free energy at 298.15 K (kcal/mol): -1751.5539490291