Molecule SMILES: OCC12C3C4C(C13)C24O
Rotational constants A, B, C (GHz): 3.1146, 1.46837, 1.17934
Dipole moment mu (Debye): 1.8786
Isotropic polarizability alpha (Bohr^3): 71.56
HOMO energy (Hartree): -0.2135
LUMO energy (Hartree): 0.0634
HOMO-LUMO gap (Hartree): 0.2768
Electronic spatial extent r2 (Bohr^2): 1052.4259
Zero-point vibrational energy (Hartree): 0.134136
Internal energy at 0 K (Hartree): -421.696465
Internal energy at 298.15 K (Hartree): -421.688367
Enthalpy at 298.15 K (Hartree): -421.687423
Free energy at 298.15 K (Hartree): -421.729139
Heat capacity at 298.15 K (cal/mol K): 31.222
Atomization energy at 0 K (kcal/mol): -1655.1924119711
Atomization energy at 298.15 K (kcal/mol): -1665.2206333001
Atomization enthalpy at 298.15 K (kcal/mol): -1674.703549308
Atomization free energy at 298.15 K (kcal/mol): -1539.55568096