Molecule SMILES: COCC#CC(O)C#C
Rotational constants A, B, C (GHz): 3.43705, 0.60912, 0.54925
Dipole moment mu (Debye): 1.9418
Isotropic polarizability alpha (Bohr^3): 81.02
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): 0.0095
HOMO-LUMO gap (Hartree): 0.2647
Electronic spatial extent r2 (Bohr^2): 2008.0025
Zero-point vibrational energy (Hartree): 0.13157
Internal energy at 0 K (Hartree): -421.72854
Internal energy at 298.15 K (Hartree): -421.717834
Enthalpy at 298.15 K (Hartree): -421.71689
Free energy at 298.15 K (Hartree): -421.766486
Heat capacity at 298.15 K (cal/mol K): 36.309
Atomization energy at 0 K (kcal/mol): -1675.3197631461
Atomization energy at 298.15 K (kcal/mol): -1683.711441003
Atomization enthalpy at 298.15 K (kcal/mol): -1693.194357011
Atomization free energy at 298.15 K (kcal/mol): -1562.9912595831