Molecule SMILES: CC(=O)OCC#CC#N
Rotational constants A, B, C (GHz): 6.91511, 0.54075, 0.50466
Dipole moment mu (Debye): 3.6699
Isotropic polarizability alpha (Bohr^3): 78.27
HOMO energy (Hartree): -0.2894
LUMO energy (Hartree): -0.0588
HOMO-LUMO gap (Hartree): 0.2306
Electronic spatial extent r2 (Bohr^2): 2013.0106
Zero-point vibrational energy (Hartree): 0.098431
Internal energy at 0 K (Hartree): -436.703846
Internal energy at 298.15 K (Hartree): -436.694272
Enthalpy at 298.15 K (Hartree): -436.693328
Free energy at 298.15 K (Hartree): -436.740737
Heat capacity at 298.15 K (cal/mol K): 31.406
Atomization energy at 0 K (kcal/mol): -1511.5625044701
Atomization energy at 298.15 K (kcal/mol): -1517.9982367741
Atomization enthalpy at 298.15 K (kcal/mol): -1525.702164767
Atomization free energy at 298.15 K (kcal/mol): -1418.320314651