Molecule SMILES: OCCC(O)C#CC=O
Rotational constants A, B, C (GHz): 4.06358, 0.55111, 0.50796
Dipole moment mu (Debye): 3.3539
Isotropic polarizability alpha (Bohr^3): 77.72
HOMO energy (Hartree): -0.2709
LUMO energy (Hartree): -0.0662
HOMO-LUMO gap (Hartree): 0.2047
Electronic spatial extent r2 (Bohr^2): 2071.8258
Zero-point vibrational energy (Hartree): 0.13216
Internal energy at 0 K (Hartree): -458.923817
Internal energy at 298.15 K (Hartree): -458.913062
Enthalpy at 298.15 K (Hartree): -458.912118
Free energy at 298.15 K (Hartree): -458.961527
Heat capacity at 298.15 K (cal/mol K): 35.681
Atomization energy at 0 K (kcal/mol): -1661.1819853761
Atomization energy at 298.15 K (kcal/mol): -1669.5422877831
Atomization enthalpy at 298.15 K (kcal/mol): -1679.0252037911
Atomization free energy at 298.15 K (kcal/mol): -1548.449366017