Molecule SMILES: OCC1CC2C3OC2C13
Rotational constants A, B, C (GHz): 4.49493, 1.10502, 1.02522
Dipole moment mu (Debye): 2.1852
Isotropic polarizability alpha (Bohr^3): 74.25
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): 0.0707
HOMO-LUMO gap (Hartree): 0.2972
Electronic spatial extent r2 (Bohr^2): 1184.4794
Zero-point vibrational energy (Hartree): 0.160375
Internal energy at 0 K (Hartree): -422.958985
Internal energy at 298.15 K (Hartree): -422.951418
Enthalpy at 298.15 K (Hartree): -422.950474
Free energy at 298.15 K (Hartree): -422.991205
Heat capacity at 298.15 K (cal/mol K): 29.859
Atomization energy at 0 K (kcal/mol): -1819.5834547371
Atomization energy at 298.15 K (kcal/mol): -1831.721988833
Atomization enthalpy at 298.15 K (kcal/mol): -1842.390896851
Atomization free energy at 298.15 K (kcal/mol): -1690.290872868