Molecule SMILES: COC12C3CC1COC23
Rotational constants A, B, C (GHz): 2.74985, 1.58903, 1.41197
Dipole moment mu (Debye): 1.2758
Isotropic polarizability alpha (Bohr^3): 74.17
HOMO energy (Hartree): -0.2174
LUMO energy (Hartree): 0.0845
HOMO-LUMO gap (Hartree): 0.3019
Electronic spatial extent r2 (Bohr^2): 1015.5492
Zero-point vibrational energy (Hartree): 0.159931
Internal energy at 0 K (Hartree): -422.977213
Internal energy at 298.15 K (Hartree): -422.969433
Enthalpy at 298.15 K (Hartree): -422.968489
Free energy at 298.15 K (Hartree): -423.009613
Heat capacity at 298.15 K (cal/mol K): 30.164
Atomization energy at 0 K (kcal/mol): -1831.0216887891
Atomization energy at 298.15 K (kcal/mol): -1843.0265634681
Atomization enthalpy at 298.15 K (kcal/mol): -1853.695471486
Atomization free energy at 298.15 K (kcal/mol): -1701.84205854