Molecule SMILES: CC1OC2C3OC3C12O
Rotational constants A, B, C (GHz): 2.19577, 1.93551, 1.58658
Dipole moment mu (Debye): 2.1322
Isotropic polarizability alpha (Bohr^3): 67
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0505
HOMO-LUMO gap (Hartree): 0.2955
Electronic spatial extent r2 (Bohr^2): 936.3021
Zero-point vibrational energy (Hartree): 0.134106
Internal energy at 0 K (Hartree): -458.882592
Internal energy at 298.15 K (Hartree): -458.874799
Enthalpy at 298.15 K (Hartree): -458.873855
Free energy at 298.15 K (Hartree): -458.914363
Heat capacity at 298.15 K (cal/mol K): 30.701
Atomization energy at 0 K (kcal/mol): -1635.3129268511
Atomization energy at 298.15 K (kcal/mol): -1645.5319109161
Atomization enthalpy at 298.15 K (kcal/mol): -1655.014826924
Atomization free energy at 298.15 K (kcal/mol): -1518.8535315411