Molecule SMILES: CC12COC1COCO2
Rotational constants A, B, C (GHz): 2.37929, 1.80909, 1.37488
Dipole moment mu (Debye): 2.5338
Isotropic polarizability alpha (Bohr^3): 70.65
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.0687
HOMO-LUMO gap (Hartree): 0.3202
Electronic spatial extent r2 (Bohr^2): 1008.717
Zero-point vibrational energy (Hartree): 0.159913
Internal energy at 0 K (Hartree): -460.14405
Internal energy at 298.15 K (Hartree): -460.136134
Enthalpy at 298.15 K (Hartree): -460.135189
Free energy at 298.15 K (Hartree): -460.176391
Heat capacity at 298.15 K (cal/mol K): 30.56
Atomization energy at 0 K (kcal/mol): -1799.0375550591
Atomization energy at 298.15 K (kcal/mol): -1810.9564610051
Atomization enthalpy at 298.15 K (kcal/mol): -1821.624741514
Atomization free energy at 298.15 K (kcal/mol): -1669.5648781071