Molecule SMILES: OCC(O)C#CC=O
Rotational constants A, B, C (GHz): 6.15974, 0.76425, 0.71426
Dipole moment mu (Debye): 1.0451
Isotropic polarizability alpha (Bohr^3): 66.59
HOMO energy (Hartree): -0.2754
LUMO energy (Hartree): -0.0739
HOMO-LUMO gap (Hartree): 0.2015
Electronic spatial extent r2 (Bohr^2): 1484.8941
Zero-point vibrational energy (Hartree): 0.104458
Internal energy at 0 K (Hartree): -419.638604
Internal energy at 298.15 K (Hartree): -419.629604
Enthalpy at 298.15 K (Hartree): -419.62866
Free energy at 298.15 K (Hartree): -419.67342
Heat capacity at 298.15 K (cal/mol K): 30.175
Atomization energy at 0 K (kcal/mol): -1386.3989318211
Atomization energy at 298.15 K (kcal/mol): -1393.194226782
Atomization enthalpy at 298.15 K (kcal/mol): -1400.8987822841
Atomization free energy at 298.15 K (kcal/mol): -1294.348381593