Molecule SMILES: C1CC(=C(C1)C#N)C=O
Rotational constants A, B, C (GHz): 1.95089, 1.61586, 0.90176
Dipole moment mu (Debye): 4.0254
Isotropic polarizability alpha (Bohr^3): 81.29
HOMO energy (Hartree): -0.2687
LUMO energy (Hartree): -0.0956
HOMO-LUMO gap (Hartree): 0.1731
Electronic spatial extent r2 (Bohr^2): 1227.0466
Zero-point vibrational energy (Hartree): 0.124847
Internal energy at 0 K (Hartree): -400.798597
Internal energy at 298.15 K (Hartree): -400.790313
Enthalpy at 298.15 K (Hartree): -400.789369
Free energy at 298.15 K (Hartree): -400.83197
Heat capacity at 298.15 K (cal/mol K): 29.694
Atomization energy at 0 K (kcal/mol): -1707.352842578
Atomization energy at 298.15 K (kcal/mol): -1716.3757944891
Atomization enthalpy at 298.15 K (kcal/mol): -1725.265714492
Atomization free energy at 298.15 K (kcal/mol): -1598.788137997