Molecule SMILES: OC1CCC=CC1C#N
Rotational constants A, B, C (GHz): 2.23233, 1.57678, 1.14136
Dipole moment mu (Debye): 4.6217
Isotropic polarizability alpha (Bohr^3): 77.21
HOMO energy (Hartree): -0.2676
LUMO energy (Hartree): -0.0027
HOMO-LUMO gap (Hartree): 0.265
Electronic spatial extent r2 (Bohr^2): 1112.8502
Zero-point vibrational energy (Hartree): 0.148967
Internal energy at 0 K (Hartree): -401.97662
Internal energy at 298.15 K (Hartree): -401.968244
Enthalpy at 298.15 K (Hartree): -401.9673
Free energy at 298.15 K (Hartree): -402.009604
Heat capacity at 298.15 K (cal/mol K): 31.768
Atomization energy at 0 K (kcal/mol): -1818.7212573711
Atomization energy at 298.15 K (kcal/mol): -1829.4635839421
Atomization enthalpy at 298.15 K (kcal/mol): -1839.539495955
Atomization free energy at 298.15 K (kcal/mol): -1696.5414900171