Molecule SMILES: COCC#CC(O)C#N
Rotational constants A, B, C (GHz): 4.46822, 0.56007, 0.51422
Dipole moment mu (Debye): 4.1519
Isotropic polarizability alpha (Bohr^3): 76.25
HOMO energy (Hartree): -0.2706
LUMO energy (Hartree): -0.0133
HOMO-LUMO gap (Hartree): 0.2573
Electronic spatial extent r2 (Bohr^2): 2074.5009
Zero-point vibrational energy (Hartree): 0.12114
Internal energy at 0 K (Hartree): -437.833692
Internal energy at 298.15 K (Hartree): -437.823325
Enthalpy at 298.15 K (Hartree): -437.822381
Free energy at 298.15 K (Hartree): -437.871315
Heat capacity at 298.15 K (cal/mol K): 34.337
Atomization energy at 0 K (kcal/mol): -1592.6994181701
Atomization energy at 298.15 K (kcal/mol): -1600.414641325
Atomization enthalpy at 298.15 K (kcal/mol): -1609.304561328
Atomization free energy at 298.15 K (kcal/mol): -1486.5456031671