Molecule SMILES: OC1C2C3OC2C13
Rotational constants A, B, C (GHz): 7.49992, 2.34074, 2.29136
Dipole moment mu (Debye): 2.5231
Isotropic polarizability alpha (Bohr^3): 52.81
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.0692
HOMO-LUMO gap (Hartree): 0.3003
Electronic spatial extent r2 (Bohr^2): 594.1782
Zero-point vibrational energy (Hartree): 0.101773
Internal energy at 0 K (Hartree): -344.345376
Internal energy at 298.15 K (Hartree): -344.339986
Enthalpy at 298.15 K (Hartree): -344.339042
Free energy at 298.15 K (Hartree): -344.374266
Heat capacity at 298.15 K (cal/mol K): 21.199
Atomization energy at 0 K (kcal/mol): -1242.91962648
Atomization energy at 298.15 K (kcal/mol): -1251.0916761871
Atomization enthalpy at 298.15 K (kcal/mol): -1258.203863193
Atomization free energy at 298.15 K (kcal/mol): -1156.533599995