Molecule SMILES: COCC(O)CCCO
Rotational constants A, B, C (GHz): 3.016, 0.59331, 0.51466
Dipole moment mu (Debye): 2.9843
Isotropic polarizability alpha (Bohr^3): 80.04
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): 0.0716
HOMO-LUMO gap (Hartree): 0.3296
Electronic spatial extent r2 (Bohr^2): 2158.5583
Zero-point vibrational energy (Hartree): 0.202495
Internal energy at 0 K (Hartree): -462.542122
Internal energy at 298.15 K (Hartree): -462.530371
Enthalpy at 298.15 K (Hartree): -462.529427
Free energy at 298.15 K (Hartree): -462.580388
Heat capacity at 298.15 K (cal/mol K): 40.447
Atomization energy at 0 K (kcal/mol): -2048.1460778791
Atomization energy at 298.15 K (kcal/mol): -2061.212697786
Atomization enthalpy at 298.15 K (kcal/mol): -2074.253589824
Atomization free energy at 298.15 K (kcal/mol): -1895.649468208