Molecule SMILES: CCCOCC(C)CO
Rotational constants A, B, C (GHz): 5.63835, 0.49855, 0.47653
Dipole moment mu (Debye): 2.1053
Isotropic polarizability alpha (Bohr^3): 87.49
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0765
HOMO-LUMO gap (Hartree): 0.3257
Electronic spatial extent r2 (Bohr^2): 2388.8306
Zero-point vibrational energy (Hartree): 0.225836
Internal energy at 0 K (Hartree): -426.622661
Internal energy at 298.15 K (Hartree): -426.610612
Enthalpy at 298.15 K (Hartree): -426.609668
Free energy at 298.15 K (Hartree): -426.661176
Heat capacity at 298.15 K (cal/mol K): 41.779
Atomization energy at 0 K (kcal/mol): -2235.0182580791
Atomization energy at 298.15 K (kcal/mol): -2249.675613301
Atomization enthalpy at 298.15 K (kcal/mol): -2263.902497349
Atomization free energy at 298.15 K (kcal/mol): -2069.562960049