Molecule SMILES: CC1OC11COC1CO
Rotational constants A, B, C (GHz): 3.09782, 1.03853, 0.93024
Dipole moment mu (Debye): 2.6981
Isotropic polarizability alpha (Bohr^3): 71.78
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): 0.0561
HOMO-LUMO gap (Hartree): 0.3104
Electronic spatial extent r2 (Bohr^2): 1326.3861
Zero-point vibrational energy (Hartree): 0.157264
Internal energy at 0 K (Hartree): -460.117983
Internal energy at 298.15 K (Hartree): -460.108722
Enthalpy at 298.15 K (Hartree): -460.107778
Free energy at 298.15 K (Hartree): -460.152435
Heat capacity at 298.15 K (cal/mol K): 33.688
Atomization energy at 0 K (kcal/mol): -1782.6802779561
Atomization energy at 298.15 K (kcal/mol): -1793.7551842971
Atomization enthalpy at 298.15 K (kcal/mol): -1804.424092315
Atomization free energy at 298.15 K (kcal/mol): -1654.532272503