Molecule SMILES: CCC1(CCO)CC1C
Rotational constants A, B, C (GHz): 1.8786, 1.065, 0.83272
Dipole moment mu (Debye): 1.4564
Isotropic polarizability alpha (Bohr^3): 89.3
HOMO energy (Hartree): -0.2562
LUMO energy (Hartree): 0.0796
HOMO-LUMO gap (Hartree): 0.3358
Electronic spatial extent r2 (Bohr^2): 1561.156
Zero-point vibrational energy (Hartree): 0.227076
Internal energy at 0 K (Hartree): -389.481348
Internal energy at 298.15 K (Hartree): -389.47011
Enthalpy at 298.15 K (Hartree): -389.469166
Free energy at 298.15 K (Hartree): -389.517981
Heat capacity at 298.15 K (cal/mol K): 41.172
Atomization energy at 0 K (kcal/mol): -2283.0189315251
Atomization energy at 298.15 K (kcal/mol): -2298.1858240551
Atomization enthalpy at 298.15 K (kcal/mol): -2312.412708103
Atomization free energy at 298.15 K (kcal/mol): -2116.6386852291