Molecule SMILES: CC1(CCO)CC1O
Rotational constants A, B, C (GHz): 4.5567, 1.00584, 0.9463
Dipole moment mu (Debye): 1.8882
Isotropic polarizability alpha (Bohr^3): 71.52
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): 0.0782
HOMO-LUMO gap (Hartree): 0.33
Electronic spatial extent r2 (Bohr^2): 1276.4668
Zero-point vibrational energy (Hartree): 0.174888
Internal energy at 0 K (Hartree): -386.117645
Internal energy at 298.15 K (Hartree): -386.108026
Enthalpy at 298.15 K (Hartree): -386.107082
Free energy at 298.15 K (Hartree): -386.151796
Heat capacity at 298.15 K (cal/mol K): 35.115
Atomization energy at 0 K (kcal/mol): -1822.649463711
Atomization energy at 298.15 K (kcal/mol): -1834.388274574
Atomization enthalpy at 298.15 K (kcal/mol): -1845.650806106
Atomization free energy at 298.15 K (kcal/mol): -1690.324758354