Molecule SMILES: CC1(NCC=C1)C#N
Rotational constants A, B, C (GHz): 3.17044, 1.8245, 1.62856
Dipole moment mu (Debye): 3.3473
Isotropic polarizability alpha (Bohr^3): 70.47
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): -0.0068
HOMO-LUMO gap (Hartree): 0.2327
Electronic spatial extent r2 (Bohr^2): 870.6351
Zero-point vibrational energy (Hartree): 0.131213
Internal energy at 0 K (Hartree): -342.799133
Internal energy at 298.15 K (Hartree): -342.79148
Enthalpy at 298.15 K (Hartree): -342.790536
Free energy at 298.15 K (Hartree): -342.830945
Heat capacity at 298.15 K (cal/mol K): 28.574
Atomization energy at 0 K (kcal/mol): -1599.266299855
Atomization energy at 298.15 K (kcal/mol): -1608.684582436
Atomization enthalpy at 298.15 K (kcal/mol): -1617.575129948
Atomization free energy at 298.15 K (kcal/mol): -1492.111607997