Molecule SMILES: O=CC1CC(=O)C1C#N
Rotational constants A, B, C (GHz): 2.32453, 1.36112, 0.93729
Dipole moment mu (Debye): 3.3189
Isotropic polarizability alpha (Bohr^3): 68.39
HOMO energy (Hartree): -0.2765
LUMO energy (Hartree): -0.0634
HOMO-LUMO gap (Hartree): 0.2131
Electronic spatial extent r2 (Bohr^2): 1175.9518
Zero-point vibrational energy (Hartree): 0.09867
Internal energy at 0 K (Hartree): -436.704793
Internal energy at 298.15 K (Hartree): -436.696312
Enthalpy at 298.15 K (Hartree): -436.695368
Free energy at 298.15 K (Hartree): -436.739235
Heat capacity at 298.15 K (cal/mol K): 29.401
Atomization energy at 0 K (kcal/mol): -1512.1567554931
Atomization energy at 298.15 K (kcal/mol): -1519.2783551341
Atomization enthalpy at 298.15 K (kcal/mol): -1526.982283127
Atomization free energy at 298.15 K (kcal/mol): -1417.3777961331