Molecule SMILES: OC12COCC3OC1C23
Rotational constants A, B, C (GHz): 2.71402, 1.9293, 1.41258
Dipole moment mu (Debye): 1.2819
Isotropic polarizability alpha (Bohr^3): 66.94
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): 0.059
HOMO-LUMO gap (Hartree): 0.2836
Electronic spatial extent r2 (Bohr^2): 925.8234
Zero-point vibrational energy (Hartree): 0.136831
Internal energy at 0 K (Hartree): -458.904171
Internal energy at 298.15 K (Hartree): -458.897125
Enthalpy at 298.15 K (Hartree): -458.896181
Free energy at 298.15 K (Hartree): -458.93519
Heat capacity at 298.15 K (cal/mol K): 28.646
Atomization energy at 0 K (kcal/mol): -1648.8539435621
Atomization energy at 298.15 K (kcal/mol): -1659.5416768501
Atomization enthalpy at 298.15 K (kcal/mol): -1669.0245928581
Atomization free energy at 298.15 K (kcal/mol): -1531.922661484