Molecule SMILES: CN1CC=CC1C#N
Rotational constants A, B, C (GHz): 3.1811, 1.92161, 1.30454
Dipole moment mu (Debye): 4.5108
Isotropic polarizability alpha (Bohr^3): 70.69
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): -0.0039
HOMO-LUMO gap (Hartree): 0.2242
Electronic spatial extent r2 (Bohr^2): 929.4873
Zero-point vibrational energy (Hartree): 0.131012
Internal energy at 0 K (Hartree): -342.789437
Internal energy at 298.15 K (Hartree): -342.781822
Enthalpy at 298.15 K (Hartree): -342.780878
Free energy at 298.15 K (Hartree): -342.821507
Heat capacity at 298.15 K (cal/mol K): 27.736
Atomization energy at 0 K (kcal/mol): -1593.181972591
Atomization energy at 298.15 K (kcal/mol): -1602.624100514
Atomization enthalpy at 298.15 K (kcal/mol): -1611.514648026
Atomization free energy at 298.15 K (kcal/mol): -1486.189178055