Molecule SMILES: COCC(CO)CCO
Rotational constants A, B, C (GHz): 1.72876, 0.86454, 0.60612
Dipole moment mu (Debye): 1.4867
Isotropic polarizability alpha (Bohr^3): 79.45
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): 0.0706
HOMO-LUMO gap (Hartree): 0.3246
Electronic spatial extent r2 (Bohr^2): 1862.772
Zero-point vibrational energy (Hartree): 0.203115
Internal energy at 0 K (Hartree): -462.538038
Internal energy at 298.15 K (Hartree): -462.526402
Enthalpy at 298.15 K (Hartree): -462.525458
Free energy at 298.15 K (Hartree): -462.576048
Heat capacity at 298.15 K (cal/mol K): 40.225
Atomization energy at 0 K (kcal/mol): -2045.583331123
Atomization energy at 298.15 K (kcal/mol): -2058.722114565
Atomization enthalpy at 298.15 K (kcal/mol): -2071.763006603
Atomization free energy at 298.15 K (kcal/mol): -1892.9260791481