Molecule SMILES: COC1C2C3OC2(C)C13
Rotational constants A, B, C (GHz): 3.88238, 1.15559, 1.04221
Dipole moment mu (Debye): 2.2738
Isotropic polarizability alpha (Bohr^3): 75.89
HOMO energy (Hartree): -0.2269
LUMO energy (Hartree): 0.0856
HOMO-LUMO gap (Hartree): 0.3125
Electronic spatial extent r2 (Bohr^2): 1213.4258
Zero-point vibrational energy (Hartree): 0.157227
Internal energy at 0 K (Hartree): -422.926096
Internal energy at 298.15 K (Hartree): -422.917656
Enthalpy at 298.15 K (Hartree): -422.916712
Free energy at 298.15 K (Hartree): -422.959192
Heat capacity at 298.15 K (cal/mol K): 31.992
Atomization energy at 0 K (kcal/mol): -1798.945311236
Atomization energy at 298.15 K (kcal/mol): -1810.536029975
Atomization enthalpy at 298.15 K (kcal/mol): -1821.204937993
Atomization free energy at 298.15 K (kcal/mol): -1670.202427251