Molecule SMILES: CC1C(O)CC=C1C#N
Rotational constants A, B, C (GHz): 2.75629, 1.32548, 1.00239
Dipole moment mu (Debye): 5.4991
Isotropic polarizability alpha (Bohr^3): 80.44
HOMO energy (Hartree): -0.2597
LUMO energy (Hartree): -0.0393
HOMO-LUMO gap (Hartree): 0.2204
Electronic spatial extent r2 (Bohr^2): 1188.5219
Zero-point vibrational energy (Hartree): 0.147676
Internal energy at 0 K (Hartree): -401.98142
Internal energy at 298.15 K (Hartree): -401.972578
Enthalpy at 298.15 K (Hartree): -401.971634
Free energy at 298.15 K (Hartree): -402.014929
Heat capacity at 298.15 K (cal/mol K): 32.94
Atomization energy at 0 K (kcal/mol): -1821.7333005711
Atomization energy at 298.15 K (kcal/mol): -1832.183207948
Atomization enthalpy at 298.15 K (kcal/mol): -1842.259119961
Atomization free energy at 298.15 K (kcal/mol): -1699.882975442