Molecule SMILES: OCCC#CC(O)C=O
Rotational constants A, B, C (GHz): 5.34891, 0.51216, 0.48449
Dipole moment mu (Debye): 2.5639
Isotropic polarizability alpha (Bohr^3): 75.65
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): -0.0431
HOMO-LUMO gap (Hartree): 0.2141
Electronic spatial extent r2 (Bohr^2): 2169.8883
Zero-point vibrational energy (Hartree): 0.132295
Internal energy at 0 K (Hartree): -458.928578
Internal energy at 298.15 K (Hartree): -458.918068
Enthalpy at 298.15 K (Hartree): -458.917124
Free energy at 298.15 K (Hartree): -458.967225
Heat capacity at 298.15 K (cal/mol K): 35.257
Atomization energy at 0 K (kcal/mol): -1664.1695557251
Atomization energy at 298.15 K (kcal/mol): -1672.6835978371
Atomization enthalpy at 298.15 K (kcal/mol): -1682.1665138451
Atomization free energy at 298.15 K (kcal/mol): -1552.0249122991