Molecule SMILES: CC(O)C(C)CCO
Rotational constants A, B, C (GHz): 3.47207, 1.00668, 0.82859
Dipole moment mu (Debye): 2.7117
Isotropic polarizability alpha (Bohr^3): 74.84
HOMO energy (Hartree): -0.2603
LUMO energy (Hartree): 0.0734
HOMO-LUMO gap (Hartree): 0.3337
Electronic spatial extent r2 (Bohr^2): 1421.4056
Zero-point vibrational energy (Hartree): 0.197668
Internal energy at 0 K (Hartree): -387.338921
Internal energy at 298.15 K (Hartree): -387.328356
Enthalpy at 298.15 K (Hartree): -387.327412
Free energy at 298.15 K (Hartree): -387.374637
Heat capacity at 298.15 K (cal/mol K): 37.894
Atomization energy at 0 K (kcal/mol): -1961.1595252811
Atomization energy at 298.15 K (kcal/mol): -1974.081818118
Atomization enthalpy at 298.15 K (kcal/mol): -1986.53034166
Atomization free energy at 298.15 K (kcal/mol): -1816.445909737