Molecule SMILES: COC1C2OC(C)C12C
Rotational constants A, B, C (GHz): 2.19942, 1.47007, 1.22991
Dipole moment mu (Debye): 1.4609
Isotropic polarizability alpha (Bohr^3): 79.42
HOMO energy (Hartree): -0.2229
LUMO energy (Hartree): 0.0768
HOMO-LUMO gap (Hartree): 0.2997
Electronic spatial extent r2 (Bohr^2): 1176.0256
Zero-point vibrational energy (Hartree): 0.180019
Internal energy at 0 K (Hartree): -424.176604
Internal energy at 298.15 K (Hartree): -424.166846
Enthalpy at 298.15 K (Hartree): -424.165902
Free energy at 298.15 K (Hartree): -424.21099
Heat capacity at 298.15 K (cal/mol K): 35.876
Atomization energy at 0 K (kcal/mol): -1955.7987158941
Atomization energy at 298.15 K (kcal/mol): -1968.339483259
Atomization enthalpy at 298.15 K (kcal/mol): -1980.194383287
Atomization free energy at 298.15 K (kcal/mol): -1814.494356747