Molecule SMILES: CC1OCC2C3OC2C13
Rotational constants A, B, C (GHz): 3.03947, 1.63604, 1.33549
Dipole moment mu (Debye): 1.2152
Isotropic polarizability alpha (Bohr^3): 74.02
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0692
HOMO-LUMO gap (Hartree): 0.3051
Electronic spatial extent r2 (Bohr^2): 1002.2533
Zero-point vibrational energy (Hartree): 0.160557
Internal energy at 0 K (Hartree): -422.960832
Internal energy at 298.15 K (Hartree): -422.953573
Enthalpy at 298.15 K (Hartree): -422.952629
Free energy at 298.15 K (Hartree): -422.992341
Heat capacity at 298.15 K (cal/mol K): 29.273
Atomization energy at 0 K (kcal/mol): -1820.7424638601
Atomization energy at 298.15 K (kcal/mol): -1833.074270728
Atomization enthalpy at 298.15 K (kcal/mol): -1843.743178746
Atomization free energy at 298.15 K (kcal/mol): -1691.0037230921