Molecule SMILES: C1OC2C3CCOC2C13
Rotational constants A, B, C (GHz): 3.59024, 1.56299, 1.43055
Dipole moment mu (Debye): 2.1081
Isotropic polarizability alpha (Bohr^3): 73.59
HOMO energy (Hartree): -0.2218
LUMO energy (Hartree): 0.0809
HOMO-LUMO gap (Hartree): 0.3027
Electronic spatial extent r2 (Bohr^2): 966.0955
Zero-point vibrational energy (Hartree): 0.16309
Internal energy at 0 K (Hartree): -423.002265
Internal energy at 298.15 K (Hartree): -422.995769
Enthalpy at 298.15 K (Hartree): -422.994825
Free energy at 298.15 K (Hartree): -423.032799
Heat capacity at 298.15 K (cal/mol K): 27.329
Atomization energy at 0 K (kcal/mol): -1846.7420442571
Atomization energy at 298.15 K (kcal/mol): -1859.5526404921
Atomization enthalpy at 298.15 K (kcal/mol): -1870.22154851
Atomization free energy at 298.15 K (kcal/mol): -1716.391482214