Molecule SMILES: CC(O)C1OCCCO1
Rotational constants A, B, C (GHz): 3.04636, 1.17366, 1.01583
Dipole moment mu (Debye): 3.0028
Isotropic polarizability alpha (Bohr^3): 74.81
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): 0.0852
HOMO-LUMO gap (Hartree): 0.3437
Electronic spatial extent r2 (Bohr^2): 1261.9741
Zero-point vibrational energy (Hartree): 0.183047
Internal energy at 0 K (Hartree): -461.37165
Internal energy at 298.15 K (Hartree): -461.362682
Enthalpy at 298.15 K (Hartree): -461.361738
Free energy at 298.15 K (Hartree): -461.405176
Heat capacity at 298.15 K (cal/mol K): 34.381
Atomization energy at 0 K (kcal/mol): -1941.5159835451
Atomization energy at 298.15 K (kcal/mol): -1954.5518555111
Atomization enthalpy at 298.15 K (kcal/mol): -1966.4067555391
Atomization free energy at 298.15 K (kcal/mol): -1799.415942986