Molecule SMILES: CC(O)CCOC1CC1
Rotational constants A, B, C (GHz): 4.80145, 0.58674, 0.55025
Dipole moment mu (Debye): 0.5357
Isotropic polarizability alpha (Bohr^3): 83.69
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0709
HOMO-LUMO gap (Hartree): 0.3121
Electronic spatial extent r2 (Bohr^2): 2077.0775
Zero-point vibrational energy (Hartree): 0.203179
Internal energy at 0 K (Hartree): -425.40304
Internal energy at 298.15 K (Hartree): -425.392327
Enthalpy at 298.15 K (Hartree): -425.391382
Free energy at 298.15 K (Hartree): -425.440015
Heat capacity at 298.15 K (cal/mol K): 38.74
Atomization energy at 0 K (kcal/mol): -2097.546723904
Atomization energy at 298.15 K (kcal/mol): -2111.265325662
Atomization enthalpy at 298.15 K (kcal/mol): -2124.305590191
Atomization free energy at 298.15 K (kcal/mol): -1944.4960237861