Molecule SMILES: COC1COC11CC1O
Rotational constants A, B, C (GHz): 2.38631, 1.3088, 1.03261
Dipole moment mu (Debye): 1.414
Isotropic polarizability alpha (Bohr^3): 72.92
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): 0.063
HOMO-LUMO gap (Hartree): 0.2912
Electronic spatial extent r2 (Bohr^2): 1233.1758
Zero-point vibrational energy (Hartree): 0.156638
Internal energy at 0 K (Hartree): -460.101176
Internal energy at 298.15 K (Hartree): -460.091767
Enthalpy at 298.15 K (Hartree): -460.090823
Free energy at 298.15 K (Hartree): -460.135819
Heat capacity at 298.15 K (cal/mol K): 34.128
Atomization energy at 0 K (kcal/mol): -1772.1337341931
Atomization energy at 298.15 K (kcal/mol): -1783.115769202
Atomization enthalpy at 298.15 K (kcal/mol): -1793.7846772201
Atomization free energy at 298.15 K (kcal/mol): -1644.105582959