Molecule SMILES: C1CN(CC=C1)CC#N
Rotational constants A, B, C (GHz): 3.43764, 1.07332, 0.97395
Dipole moment mu (Debye): 3.2914
Isotropic polarizability alpha (Bohr^3): 81.28
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0167
HOMO-LUMO gap (Hartree): 0.2514
Electronic spatial extent r2 (Bohr^2): 1261.8272
Zero-point vibrational energy (Hartree): 0.161267
Internal energy at 0 K (Hartree): -382.084254
Internal energy at 298.15 K (Hartree): -382.075916
Enthalpy at 298.15 K (Hartree): -382.074972
Free energy at 298.15 K (Hartree): -382.117508
Heat capacity at 298.15 K (cal/mol K): 31.371
Atomization energy at 0 K (kcal/mol): -1873.991622582
Atomization energy at 298.15 K (kcal/mol): -1885.646347239
Atomization enthalpy at 298.15 K (kcal/mol): -1896.315255257
Atomization free energy at 298.15 K (kcal/mol): -1745.243718525