Molecule SMILES: CC(O)C1(C)OCCO1
Rotational constants A, B, C (GHz): 2.4424, 1.44218, 1.26934
Dipole moment mu (Debye): 2.5154
Isotropic polarizability alpha (Bohr^3): 73.72
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0766
HOMO-LUMO gap (Hartree): 0.3222
Electronic spatial extent r2 (Bohr^2): 1125.8959
Zero-point vibrational energy (Hartree): 0.18103
Internal energy at 0 K (Hartree): -461.372749
Internal energy at 298.15 K (Hartree): -461.363168
Enthalpy at 298.15 K (Hartree): -461.362224
Free energy at 298.15 K (Hartree): -461.406901
Heat capacity at 298.15 K (cal/mol K): 36.124
Atomization energy at 0 K (kcal/mol): -1942.2056159361
Atomization energy at 298.15 K (kcal/mol): -1954.856824885
Atomization enthalpy at 298.15 K (kcal/mol): -1966.7117249131
Atomization free energy at 298.15 K (kcal/mol): -1800.498396011