Molecule SMILES: C(CC#N)C=O
Rotational constants A, B, C (GHz): 20.93178, 1.40036, 1.36378
Dipole moment mu (Debye): 2.4084
Isotropic polarizability alpha (Bohr^3): 48.12
HOMO energy (Hartree): -0.274
LUMO energy (Hartree): -0.0464
HOMO-LUMO gap (Hartree): 0.2276
Electronic spatial extent r2 (Bohr^2): 792.702
Zero-point vibrational energy (Hartree): 0.083388
Internal energy at 0 K (Hartree): -285.313674
Internal energy at 298.15 K (Hartree): -285.307112
Enthalpy at 298.15 K (Hartree): -285.306168
Free energy at 298.15 K (Hartree): -285.344659
Heat capacity at 298.15 K (cal/mol K): 21.004
Atomization energy at 0 K (kcal/mol): -1114.946068529
Atomization energy at 298.15 K (kcal/mol): -1120.604944691
Atomization enthalpy at 298.15 K (kcal/mol): -1126.531767196
Atomization free energy at 298.15 K (kcal/mol): -1045.635189443