Molecule SMILES: COCC(=O)CCO
Rotational constants A, B, C (GHz): 7.31707, 0.75163, 0.69337
Dipole moment mu (Debye): 2.1213
Isotropic polarizability alpha (Bohr^3): 66.03
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): -0.0122
HOMO-LUMO gap (Hartree): 0.2349
Electronic spatial extent r2 (Bohr^2): 1598.0336
Zero-point vibrational energy (Hartree): 0.150026
Internal energy at 0 K (Hartree): -422.06938
Internal energy at 298.15 K (Hartree): -422.059314
Enthalpy at 298.15 K (Hartree): -422.05837
Free energy at 298.15 K (Hartree): -422.106172
Heat capacity at 298.15 K (cal/mol K): 33.167
Atomization energy at 0 K (kcal/mol): -1656.0295089771
Atomization energy at 298.15 K (kcal/mol): -1665.71009032
Atomization enthalpy at 298.15 K (kcal/mol): -1675.786629842
Atomization free energy at 298.15 K (kcal/mol): -1538.4769929891