Molecule SMILES: CC(O)CC1OCCO1
Rotational constants A, B, C (GHz): 3.80554, 0.83188, 0.80241
Dipole moment mu (Debye): 2.0059
Isotropic polarizability alpha (Bohr^3): 75.56
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): 0.0788
HOMO-LUMO gap (Hartree): 0.3336
Electronic spatial extent r2 (Bohr^2): 1526.5696
Zero-point vibrational energy (Hartree): 0.181666
Internal energy at 0 K (Hartree): -461.363097
Internal energy at 298.15 K (Hartree): -461.353295
Enthalpy at 298.15 K (Hartree): -461.352351
Free energy at 298.15 K (Hartree): -461.399434
Heat capacity at 298.15 K (cal/mol K): 35.009
Atomization energy at 0 K (kcal/mol): -1936.1488990681
Atomization energy at 298.15 K (kcal/mol): -1948.661428528
Atomization enthalpy at 298.15 K (kcal/mol): -1960.516328556
Atomization free energy at 298.15 K (kcal/mol): -1795.812786308