Molecule SMILES: COC1C2C3COC2C13
Rotational constants A, B, C (GHz): 4.94774, 1.11262, 1.06647
Dipole moment mu (Debye): 1.5413
Isotropic polarizability alpha (Bohr^3): 75.34
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0935
HOMO-LUMO gap (Hartree): 0.328
Electronic spatial extent r2 (Bohr^2): 1181.0468
Zero-point vibrational energy (Hartree): 0.160359
Internal energy at 0 K (Hartree): -422.966005
Internal energy at 298.15 K (Hartree): -422.958521
Enthalpy at 298.15 K (Hartree): -422.957577
Free energy at 298.15 K (Hartree): -422.998128
Heat capacity at 298.15 K (cal/mol K): 29.205
Atomization energy at 0 K (kcal/mol): -1823.9885679171
Atomization energy at 298.15 K (kcal/mol): -1836.1791852601
Atomization enthalpy at 298.15 K (kcal/mol): -1846.848093278
Atomization free energy at 298.15 K (kcal/mol): -1694.635117675