Molecule SMILES: C1CC=C(C1)CCC#N
Rotational constants A, B, C (GHz): 5.44678, 0.68401, 0.64238
Dipole moment mu (Debye): 4.2848
Isotropic polarizability alpha (Bohr^3): 86.98
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0118
HOMO-LUMO gap (Hartree): 0.2553
Electronic spatial extent r2 (Bohr^2): 1733.2386
Zero-point vibrational energy (Hartree): 0.172165
Internal energy at 0 K (Hartree): -366.051972
Internal energy at 298.15 K (Hartree): -366.042927
Enthalpy at 298.15 K (Hartree): -366.041983
Free energy at 298.15 K (Hartree): -366.086901
Heat capacity at 298.15 K (cal/mol K): 32.779
Atomization energy at 0 K (kcal/mol): -2002.338548388
Atomization energy at 298.15 K (kcal/mol): -2014.4388044351
Atomization enthalpy at 298.15 K (kcal/mol): -2025.700708458
Atomization free energy at 298.15 K (kcal/mol): -1868.264347939