Molecule SMILES: CC1N(C)CC=C1C#N
Rotational constants A, B, C (GHz): 3.09514, 1.22515, 0.93451
Dipole moment mu (Debye): 4.245
Isotropic polarizability alpha (Bohr^3): 85.19
HOMO energy (Hartree): -0.2214
LUMO energy (Hartree): -0.0438
HOMO-LUMO gap (Hartree): 0.1775
Electronic spatial extent r2 (Bohr^2): 1261.3346
Zero-point vibrational energy (Hartree): 0.159133
Internal energy at 0 K (Hartree): -382.091754
Internal energy at 298.15 K (Hartree): -382.082691
Enthalpy at 298.15 K (Hartree): -382.081747
Free energy at 298.15 K (Hartree): -382.125504
Heat capacity at 298.15 K (cal/mol K): 33.382
Atomization energy at 0 K (kcal/mol): -1878.697940082
Atomization energy at 298.15 K (kcal/mol): -1889.8977207141
Atomization enthalpy at 298.15 K (kcal/mol): -1900.566628732
Atomization free energy at 298.15 K (kcal/mol): -1750.261280489