Molecule SMILES: C1C2C3COCOC2C13
Rotational constants A, B, C (GHz): 3.12555, 1.74133, 1.34214
Dipole moment mu (Debye): 1.9759
Isotropic polarizability alpha (Bohr^3): 74.99
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): 0.0921
HOMO-LUMO gap (Hartree): 0.3435
Electronic spatial extent r2 (Bohr^2): 978.6599
Zero-point vibrational energy (Hartree): 0.162911
Internal energy at 0 K (Hartree): -422.969549
Internal energy at 298.15 K (Hartree): -422.962948
Enthalpy at 298.15 K (Hartree): -422.962004
Free energy at 298.15 K (Hartree): -423.000364
Heat capacity at 298.15 K (cal/mol K): 27.472
Atomization energy at 0 K (kcal/mol): -1826.212459813
Atomization energy at 298.15 K (kcal/mol): -1838.957167603
Atomization enthalpy at 298.15 K (kcal/mol): -1849.626075621
Atomization free energy at 298.15 K (kcal/mol): -1696.038227799