Molecule SMILES: CC(=O)OCCCO
Rotational constants A, B, C (GHz): 7.28262, 0.70669, 0.65466
Dipole moment mu (Debye): 1.2169
Isotropic polarizability alpha (Bohr^3): 65.85
HOMO energy (Hartree): -0.2668
LUMO energy (Hartree): 0.0183
HOMO-LUMO gap (Hartree): 0.2852
Electronic spatial extent r2 (Bohr^2): 1665.0118
Zero-point vibrational energy (Hartree): 0.151074
Internal energy at 0 K (Hartree): -422.110686
Internal energy at 298.15 K (Hartree): -422.100708
Enthalpy at 298.15 K (Hartree): -422.099764
Free energy at 298.15 K (Hartree): -422.147328
Heat capacity at 298.15 K (cal/mol K): 32.921
Atomization energy at 0 K (kcal/mol): -1681.9493957311
Atomization energy at 298.15 K (kcal/mol): -1691.685197866
Atomization enthalpy at 298.15 K (kcal/mol): -1701.761737388
Atomization free energy at 298.15 K (kcal/mol): -1564.302753393