Molecule SMILES: OC12COC3COC1C23
Rotational constants A, B, C (GHz): 2.90316, 1.84465, 1.46536
Dipole moment mu (Debye): 1.1339
Isotropic polarizability alpha (Bohr^3): 66.2
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0623
HOMO-LUMO gap (Hartree): 0.2954
Electronic spatial extent r2 (Bohr^2): 912.7899
Zero-point vibrational energy (Hartree): 0.137421
Internal energy at 0 K (Hartree): -458.939653
Internal energy at 298.15 K (Hartree): -458.932651
Enthalpy at 298.15 K (Hartree): -458.931706
Free energy at 298.15 K (Hartree): -458.97079
Heat capacity at 298.15 K (cal/mol K): 28.156
Atomization energy at 0 K (kcal/mol): -1671.1192179001
Atomization energy at 298.15 K (kcal/mol): -1681.8345615841
Atomization enthalpy at 298.15 K (kcal/mol): -1691.3168500831
Atomization free energy at 298.15 K (kcal/mol): -1554.261981884