Molecule SMILES: CC1OC1C12CC1OC2
Rotational constants A, B, C (GHz): 3.62141, 1.09254, 1.06791
Dipole moment mu (Debye): 2.0301
Isotropic polarizability alpha (Bohr^3): 75.47
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0698
HOMO-LUMO gap (Hartree): 0.3032
Electronic spatial extent r2 (Bohr^2): 1212.075
Zero-point vibrational energy (Hartree): 0.158109
Internal energy at 0 K (Hartree): -422.95839
Internal energy at 298.15 K (Hartree): -422.94997
Enthalpy at 298.15 K (Hartree): -422.949025
Free energy at 298.15 K (Hartree): -422.991804
Heat capacity at 298.15 K (cal/mol K): 31.776
Atomization energy at 0 K (kcal/mol): -1819.2100868821
Atomization energy at 298.15 K (kcal/mol): -1830.813355801
Atomization enthalpy at 298.15 K (kcal/mol): -1841.48163631
Atomization free energy at 298.15 K (kcal/mol): -1690.6667507591