Molecule SMILES: CCC(OC)C1CO1
Rotational constants A, B, C (GHz): 2.68109, 1.64008, 1.13157
Dipole moment mu (Debye): 2.4511
Isotropic polarizability alpha (Bohr^3): 71.48
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.083
HOMO-LUMO gap (Hartree): 0.332
Electronic spatial extent r2 (Bohr^2): 1113.9651
Zero-point vibrational energy (Hartree): 0.174968
Internal energy at 0 K (Hartree): -386.10716
Internal energy at 298.15 K (Hartree): -386.097812
Enthalpy at 298.15 K (Hartree): -386.096868
Free energy at 298.15 K (Hartree): -386.141449
Heat capacity at 298.15 K (cal/mol K): 33.113
Atomization energy at 0 K (kcal/mol): -1816.0700318461
Atomization energy at 298.15 K (kcal/mol): -1827.978897648
Atomization enthalpy at 298.15 K (kcal/mol): -1839.24142918
Atomization free energy at 298.15 K (kcal/mol): -1683.831922731