Molecule SMILES: OCC#CC(C=O)C#N
Rotational constants A, B, C (GHz): 2.50383, 0.7717, 0.6155
Dipole moment mu (Debye): 2.3753
Isotropic polarizability alpha (Bohr^3): 72.98
HOMO energy (Hartree): -0.279
LUMO energy (Hartree): -0.065
HOMO-LUMO gap (Hartree): 0.214
Electronic spatial extent r2 (Bohr^2): 1706.7029
Zero-point vibrational energy (Hartree): 0.09777
Internal energy at 0 K (Hartree): -436.654285
Internal energy at 298.15 K (Hartree): -436.644355
Enthalpy at 298.15 K (Hartree): -436.643411
Free energy at 298.15 K (Hartree): -436.692006
Heat capacity at 298.15 K (cal/mol K): 32.416
Atomization energy at 0 K (kcal/mol): -1480.4625309211
Atomization energy at 298.15 K (kcal/mol): -1486.6748700211
Atomization enthalpy at 298.15 K (kcal/mol): -1494.378798014
Atomization free energy at 298.15 K (kcal/mol): -1387.7411735721