Molecule SMILES: CC#CC(O)(C=O)C#N
Rotational constants A, B, C (GHz): 2.18597, 1.04952, 0.95666
Dipole moment mu (Debye): 5.9263
Isotropic polarizability alpha (Bohr^3): 72.83
HOMO energy (Hartree): -0.2736
LUMO energy (Hartree): -0.058
HOMO-LUMO gap (Hartree): 0.2157
Electronic spatial extent r2 (Bohr^2): 1329.9062
Zero-point vibrational energy (Hartree): 0.095962
Internal energy at 0 K (Hartree): -436.6607
Internal energy at 298.15 K (Hartree): -436.650371
Enthalpy at 298.15 K (Hartree): -436.649427
Free energy at 298.15 K (Hartree): -436.697705
Heat capacity at 298.15 K (cal/mol K): 34.05
Atomization energy at 0 K (kcal/mol): -1484.4880011561
Atomization energy at 298.15 K (kcal/mol): -1490.449964165
Atomization enthalpy at 298.15 K (kcal/mol): -1498.1538921581
Atomization free energy at 298.15 K (kcal/mol): -1391.317347363