Molecule SMILES: O=CC(OCC#C)C#N
Rotational constants A, B, C (GHz): 3.18605, 0.86057, 0.70402
Dipole moment mu (Debye): 4.3923
Isotropic polarizability alpha (Bohr^3): 69.77
HOMO energy (Hartree): -0.2857
LUMO energy (Hartree): -0.059
HOMO-LUMO gap (Hartree): 0.2266
Electronic spatial extent r2 (Bohr^2): 1500.1262
Zero-point vibrational energy (Hartree): 0.096202
Internal energy at 0 K (Hartree): -436.638929
Internal energy at 298.15 K (Hartree): -436.629226
Enthalpy at 298.15 K (Hartree): -436.628282
Free energy at 298.15 K (Hartree): -436.675176
Heat capacity at 298.15 K (cal/mol K): 32.276
Atomization energy at 0 K (kcal/mol): -1470.8265027171
Atomization energy at 298.15 K (kcal/mol): -1477.18128636
Atomization enthalpy at 298.15 K (kcal/mol): -1484.885214353
Atomization free energy at 298.15 K (kcal/mol): -1377.180197102