Molecule SMILES: CC1C(O)C=CC1C#N
Rotational constants A, B, C (GHz): 2.15001, 1.59331, 1.29231
Dipole moment mu (Debye): 3.7655
Isotropic polarizability alpha (Bohr^3): 76.31
HOMO energy (Hartree): -0.2736
LUMO energy (Hartree): -0.017
HOMO-LUMO gap (Hartree): 0.2566
Electronic spatial extent r2 (Bohr^2): 1068.188
Zero-point vibrational energy (Hartree): 0.148146
Internal energy at 0 K (Hartree): -401.973479
Internal energy at 298.15 K (Hartree): -401.964788
Enthalpy at 298.15 K (Hartree): -401.963843
Free energy at 298.15 K (Hartree): -402.006898
Heat capacity at 298.15 K (cal/mol K): 32.613
Atomization energy at 0 K (kcal/mol): -1816.7502516021
Atomization energy at 298.15 K (kcal/mol): -1827.294912838
Atomization enthalpy at 298.15 K (kcal/mol): -1837.370197342
Atomization free energy at 298.15 K (kcal/mol): -1694.843450663