Molecule SMILES: CC1(O)C2C3OC2C13
Rotational constants A, B, C (GHz): 4.61093, 1.89491, 1.62762
Dipole moment mu (Debye): 2.7294
Isotropic polarizability alpha (Bohr^3): 63.49
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.0644
HOMO-LUMO gap (Hartree): 0.2925
Electronic spatial extent r2 (Bohr^2): 807.2912
Zero-point vibrational energy (Hartree): 0.129013
Internal energy at 0 K (Hartree): -383.640783
Internal energy at 298.15 K (Hartree): -383.633924
Enthalpy at 298.15 K (Hartree): -383.63298
Free energy at 298.15 K (Hartree): -383.671282
Heat capacity at 298.15 K (cal/mol K): 27.437
Atomization energy at 0 K (kcal/mol): -1524.0995067811
Atomization energy at 298.15 K (kcal/mol): -1534.016031508
Atomization enthalpy at 298.15 K (kcal/mol): -1542.90657902
Atomization free energy at 298.15 K (kcal/mol): -1416.2250621