Molecule SMILES: CCC1(COC)OC1C
Rotational constants A, B, C (GHz): 2.4718, 1.046, 0.83781
Dipole moment mu (Debye): 2.2931
Isotropic polarizability alpha (Bohr^3): 83.1
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): 0.0764
HOMO-LUMO gap (Hartree): 0.33
Electronic spatial extent r2 (Bohr^2): 1504.2172
Zero-point vibrational energy (Hartree): 0.202384
Internal energy at 0 K (Hartree): -425.405476
Internal energy at 298.15 K (Hartree): -425.394429
Enthalpy at 298.15 K (Hartree): -425.393484
Free energy at 298.15 K (Hartree): -425.442189
Heat capacity at 298.15 K (cal/mol K): 39.226
Atomization energy at 0 K (kcal/mol): -2099.0753358281
Atomization energy at 298.15 K (kcal/mol): -2112.58434958
Atomization enthalpy at 298.15 K (kcal/mol): -2125.6246141091
Atomization free energy at 298.15 K (kcal/mol): -1945.860228352