Molecule SMILES: OC1CC(O)C(=C1)C#N
Rotational constants A, B, C (GHz): 2.83907, 1.19794, 0.90112
Dipole moment mu (Debye): 3.9724
Isotropic polarizability alpha (Bohr^3): 74.11
HOMO energy (Hartree): -0.2762
LUMO energy (Hartree): -0.0512
HOMO-LUMO gap (Hartree): 0.2251
Electronic spatial extent r2 (Bohr^2): 1239.889
Zero-point vibrational energy (Hartree): 0.124062
Internal energy at 0 K (Hartree): -437.904117
Internal energy at 298.15 K (Hartree): -437.895418
Enthalpy at 298.15 K (Hartree): -437.894474
Free energy at 298.15 K (Hartree): -437.937734
Heat capacity at 298.15 K (cal/mol K): 31.82
Atomization energy at 0 K (kcal/mol): -1636.8917394951
Atomization energy at 298.15 K (kcal/mol): -1645.6536476621
Atomization enthalpy at 298.15 K (kcal/mol): -1654.543567665
Atomization free energy at 298.15 K (kcal/mol): -1528.224123438