Molecule SMILES: CCOC(CC)C(C)O
Rotational constants A, B, C (GHz): 1.75882, 1.17878, 0.75755
Dipole moment mu (Debye): 1.2017
Isotropic polarizability alpha (Bohr^3): 86.28
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0755
HOMO-LUMO gap (Hartree): 0.3188
Electronic spatial extent r2 (Bohr^2): 1611.1259
Zero-point vibrational energy (Hartree): 0.225038
Internal energy at 0 K (Hartree): -426.628984
Internal energy at 298.15 K (Hartree): -426.616907
Enthalpy at 298.15 K (Hartree): -426.615963
Free energy at 298.15 K (Hartree): -426.667193
Heat capacity at 298.15 K (cal/mol K): 42.814
Atomization energy at 0 K (kcal/mol): -2238.9859974861
Atomization energy at 298.15 K (kcal/mol): -2253.6257824561
Atomization enthalpy at 298.15 K (kcal/mol): -2267.852666504
Atomization free energy at 298.15 K (kcal/mol): -2073.3386817021