Molecule SMILES: CCOC1C2C3OC3C12
Rotational constants A, B, C (GHz): 3.45911, 1.18444, 1.05431
Dipole moment mu (Debye): 2.2817
Isotropic polarizability alpha (Bohr^3): 75.23
HOMO energy (Hartree): -0.22
LUMO energy (Hartree): 0.0532
HOMO-LUMO gap (Hartree): 0.2732
Electronic spatial extent r2 (Bohr^2): 1215.0395
Zero-point vibrational energy (Hartree): 0.157182
Internal energy at 0 K (Hartree): -422.923569
Internal energy at 298.15 K (Hartree): -422.915057
Enthalpy at 298.15 K (Hartree): -422.914113
Free energy at 298.15 K (Hartree): -422.957745
Heat capacity at 298.15 K (cal/mol K): 31.843
Atomization energy at 0 K (kcal/mol): -1797.3595959931
Atomization energy at 298.15 K (kcal/mol): -1808.9051340841
Atomization enthalpy at 298.15 K (kcal/mol): -1819.574042102
Atomization free energy at 298.15 K (kcal/mol): -1669.294421728