Molecule SMILES: CC1(O)COC1C1CO1
Rotational constants A, B, C (GHz): 2.92569, 1.29002, 1.14347
Dipole moment mu (Debye): 1.4903
Isotropic polarizability alpha (Bohr^3): 71.41
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): 0.0626
HOMO-LUMO gap (Hartree): 0.3138
Electronic spatial extent r2 (Bohr^2): 1142.6476
Zero-point vibrational energy (Hartree): 0.157096
Internal energy at 0 K (Hartree): -460.115991
Internal energy at 298.15 K (Hartree): -460.106864
Enthalpy at 298.15 K (Hartree): -460.10592
Free energy at 298.15 K (Hartree): -460.15074
Heat capacity at 298.15 K (cal/mol K): 33.67
Atomization energy at 0 K (kcal/mol): -1781.4302800281
Atomization energy at 298.15 K (kcal/mol): -1792.589272575
Atomization enthalpy at 298.15 K (kcal/mol): -1803.2581805931
Atomization free energy at 298.15 K (kcal/mol): -1653.468644748