Molecule SMILES: CC1=CCC(O)(C1)C#N
Rotational constants A, B, C (GHz): 3.25501, 1.07701, 1.03916
Dipole moment mu (Debye): 3.569
Isotropic polarizability alpha (Bohr^3): 78.68
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.0143
HOMO-LUMO gap (Hartree): 0.2629
Electronic spatial extent r2 (Bohr^2): 1241.4337
Zero-point vibrational energy (Hartree): 0.146639
Internal energy at 0 K (Hartree): -401.980382
Internal energy at 298.15 K (Hartree): -401.971407
Enthalpy at 298.15 K (Hartree): -401.970463
Free energy at 298.15 K (Hartree): -402.013973
Heat capacity at 298.15 K (cal/mol K): 33.629
Atomization energy at 0 K (kcal/mol): -1821.0819462291
Atomization energy at 298.15 K (kcal/mol): -1831.4483949091
Atomization enthalpy at 298.15 K (kcal/mol): -1841.524306922
Atomization free energy at 298.15 K (kcal/mol): -1699.2830768381