Molecule SMILES: COC1CCOCC1O
Rotational constants A, B, C (GHz): 2.7104, 1.26082, 1.01107
Dipole moment mu (Debye): 2.7509
Isotropic polarizability alpha (Bohr^3): 74.89
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): 0.0747
HOMO-LUMO gap (Hartree): 0.3218
Electronic spatial extent r2 (Bohr^2): 1248.475
Zero-point vibrational energy (Hartree): 0.183113
Internal energy at 0 K (Hartree): -461.352955
Internal energy at 298.15 K (Hartree): -461.343926
Enthalpy at 298.15 K (Hartree): -461.342981
Free energy at 298.15 K (Hartree): -461.38667
Heat capacity at 298.15 K (cal/mol K): 34.19
Atomization energy at 0 K (kcal/mol): -1929.7847027901
Atomization energy at 298.15 K (kcal/mol): -1942.7822967071
Atomization enthalpy at 298.15 K (kcal/mol): -1954.6365692261
Atomization free energy at 298.15 K (kcal/mol): -1787.8032614321