Molecule SMILES: OCCC1CC1C#N
Rotational constants A, B, C (GHz): 3.72463, 1.07986, 0.90325
Dipole moment mu (Debye): 5.4262
Isotropic polarizability alpha (Bohr^3): 69.48
HOMO energy (Hartree): -0.2733
LUMO energy (Hartree): 0.0301
HOMO-LUMO gap (Hartree): 0.3034
Electronic spatial extent r2 (Bohr^2): 1253.1315
Zero-point vibrational energy (Hartree): 0.141773
Internal energy at 0 K (Hartree): -363.860128
Internal energy at 298.15 K (Hartree): -363.851482
Enthalpy at 298.15 K (Hartree): -363.850538
Free energy at 298.15 K (Hartree): -363.894038
Heat capacity at 298.15 K (cal/mol K): 30.519
Atomization energy at 0 K (kcal/mol): -1649.469529891
Atomization energy at 298.15 K (kcal/mol): -1659.1532487791
Atomization enthalpy at 298.15 K (kcal/mol): -1668.636792296
Atomization free energy at 298.15 K (kcal/mol): -1536.9979542761