Molecule SMILES: CC12COC3C(C13)C2O
Rotational constants A, B, C (GHz): 2.154, 1.94613, 1.66665
Dipole moment mu (Debye): 2.8823
Isotropic polarizability alpha (Bohr^3): 73.84
HOMO energy (Hartree): -0.2213
LUMO energy (Hartree): 0.0675
HOMO-LUMO gap (Hartree): 0.2888
Electronic spatial extent r2 (Bohr^2): 950.6329
Zero-point vibrational energy (Hartree): 0.159817
Internal energy at 0 K (Hartree): -422.995234
Internal energy at 298.15 K (Hartree): -422.987442
Enthalpy at 298.15 K (Hartree): -422.986497
Free energy at 298.15 K (Hartree): -423.026935
Heat capacity at 298.15 K (cal/mol K): 31.309
Atomization energy at 0 K (kcal/mol): -1842.3300284781
Atomization energy at 298.15 K (kcal/mol): -1854.327373049
Atomization enthalpy at 298.15 K (kcal/mol): -1864.995653558
Atomization free energy at 298.15 K (kcal/mol): -1712.711769438