Molecule SMILES: CC1(CO1)C1OCCO1
Rotational constants A, B, C (GHz): 2.84892, 1.51378, 1.27689
Dipole moment mu (Debye): 0.2888
Isotropic polarizability alpha (Bohr^3): 70.18
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0894
HOMO-LUMO gap (Hartree): 0.3369
Electronic spatial extent r2 (Bohr^2): 1060.2141
Zero-point vibrational energy (Hartree): 0.158823
Internal energy at 0 K (Hartree): -460.142761
Internal energy at 298.15 K (Hartree): -460.134107
Enthalpy at 298.15 K (Hartree): -460.133163
Free energy at 298.15 K (Hartree): -460.176693
Heat capacity at 298.15 K (cal/mol K): 31.687
Atomization energy at 0 K (kcal/mol): -1798.2286959581
Atomization energy at 298.15 K (kcal/mol): -1809.684500262
Atomization enthalpy at 298.15 K (kcal/mol): -1820.35340828
Atomization free energy at 298.15 K (kcal/mol): -1669.7543858251