Molecule SMILES: CCC1COCC1OC
Rotational constants A, B, C (GHz): 2.15523, 1.27722, 0.89695
Dipole moment mu (Debye): 1.9205
Isotropic polarizability alpha (Bohr^3): 82.25
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0769
HOMO-LUMO gap (Hartree): 0.3163
Electronic spatial extent r2 (Bohr^2): 1401.8168
Zero-point vibrational energy (Hartree): 0.205178
Internal energy at 0 K (Hartree): -425.423346
Internal energy at 298.15 K (Hartree): -425.413187
Enthalpy at 298.15 K (Hartree): -425.412243
Free energy at 298.15 K (Hartree): -425.459283
Heat capacity at 298.15 K (cal/mol K): 36.328
Atomization energy at 0 K (kcal/mol): -2110.2889216581
Atomization energy at 298.15 K (kcal/mol): -2124.355163402
Atomization enthalpy at 298.15 K (kcal/mol): -2137.39605544
Atomization free energy at 298.15 K (kcal/mol): -1956.5868671981