Molecule SMILES: OC(CC#N)C#CC=O
Rotational constants A, B, C (GHz): 5.08688, 0.59552, 0.54379
Dipole moment mu (Debye): 2.9147
Isotropic polarizability alpha (Bohr^3): 74.76
HOMO energy (Hartree): -0.2863
LUMO energy (Hartree): -0.0837
HOMO-LUMO gap (Hartree): 0.2026
Electronic spatial extent r2 (Bohr^2): 1864.5442
Zero-point vibrational energy (Hartree): 0.097905
Internal energy at 0 K (Hartree): -436.663623
Internal energy at 298.15 K (Hartree): -436.653823
Enthalpy at 298.15 K (Hartree): -436.652879
Free energy at 298.15 K (Hartree): -436.700238
Heat capacity at 298.15 K (cal/mol K): 32.254
Atomization energy at 0 K (kcal/mol): -1486.322209963
Atomization energy at 298.15 K (kcal/mol): -1492.616125233
Atomization enthalpy at 298.15 K (kcal/mol): -1500.320053226
Atomization free energy at 298.15 K (kcal/mol): -1392.9068276601