Molecule SMILES: CC12OCOC11CC2C1
Rotational constants A, B, C (GHz): 2.54351, 2.02336, 1.63132
Dipole moment mu (Debye): 0.9305
Isotropic polarizability alpha (Bohr^3): 74.48
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0794
HOMO-LUMO gap (Hartree): 0.3238
Electronic spatial extent r2 (Bohr^2): 918.3183
Zero-point vibrational energy (Hartree): 0.159961
Internal energy at 0 K (Hartree): -422.943638
Internal energy at 298.15 K (Hartree): -422.936291
Enthalpy at 298.15 K (Hartree): -422.935347
Free energy at 298.15 K (Hartree): -422.975005
Heat capacity at 298.15 K (cal/mol K): 30.026
Atomization energy at 0 K (kcal/mol): -1809.9530741141
Atomization energy at 298.15 K (kcal/mol): -1822.22966019
Atomization enthalpy at 298.15 K (kcal/mol): -1832.898568208
Atomization free energy at 298.15 K (kcal/mol): -1680.1252270681