Molecule SMILES: C1C2C3C4OCOC13C24
Rotational constants A, B, C (GHz): 3.50417, 1.99697, 1.55271
Dipole moment mu (Debye): 1.5062
Isotropic polarizability alpha (Bohr^3): 70.6
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.098
HOMO-LUMO gap (Hartree): 0.3436
Electronic spatial extent r2 (Bohr^2): 856.9908
Zero-point vibrational energy (Hartree): 0.138549
Internal energy at 0 K (Hartree): -421.736976
Internal energy at 298.15 K (Hartree): -421.73105
Enthalpy at 298.15 K (Hartree): -421.730105
Free energy at 298.15 K (Hartree): -421.766877
Heat capacity at 298.15 K (cal/mol K): 25.569
Atomization energy at 0 K (kcal/mol): -1680.6134290701
Atomization energy at 298.15 K (kcal/mol): -1692.004599947
Atomization enthalpy at 298.15 K (kcal/mol): -1701.486888446
Atomization free energy at 298.15 K (kcal/mol): -1563.2366156021