Molecule SMILES: COC(C)C1OC1C
Rotational constants A, B, C (GHz): 3.13811, 1.4835, 1.249
Dipole moment mu (Debye): 1.7725
Isotropic polarizability alpha (Bohr^3): 71.6
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): 0.0779
HOMO-LUMO gap (Hartree): 0.3302
Electronic spatial extent r2 (Bohr^2): 1076.31
Zero-point vibrational energy (Hartree): 0.174366
Internal energy at 0 K (Hartree): -386.109963
Internal energy at 298.15 K (Hartree): -386.100404
Enthalpy at 298.15 K (Hartree): -386.09946
Free energy at 298.15 K (Hartree): -386.144461
Heat capacity at 298.15 K (cal/mol K): 33.944
Atomization energy at 0 K (kcal/mol): -1817.8289395731
Atomization energy at 298.15 K (kcal/mol): -1829.6054009761
Atomization enthalpy at 298.15 K (kcal/mol): -1840.867932508
Atomization free energy at 298.15 K (kcal/mol): -1685.7219798391