Molecule SMILES: OC1CC(O)(C=C1)C#N
Rotational constants A, B, C (GHz): 3.45259, 1.18104, 1.12176
Dipole moment mu (Debye): 2.7179
Isotropic polarizability alpha (Bohr^3): 70.6
HOMO energy (Hartree): -0.2738
LUMO energy (Hartree): -0.032
HOMO-LUMO gap (Hartree): 0.2418
Electronic spatial extent r2 (Bohr^2): 1109.5063
Zero-point vibrational energy (Hartree): 0.12409
Internal energy at 0 K (Hartree): -437.89726
Internal energy at 298.15 K (Hartree): -437.888892
Enthalpy at 298.15 K (Hartree): -437.887947
Free energy at 298.15 K (Hartree): -437.930214
Heat capacity at 298.15 K (cal/mol K): 31.725
Atomization energy at 0 K (kcal/mol): -1632.5889102821
Atomization energy at 298.15 K (kcal/mol): -1641.558523928
Atomization enthalpy at 298.15 K (kcal/mol): -1650.447816422
Atomization free energy at 298.15 K (kcal/mol): -1523.505255758