Molecule SMILES: CC1(C)C2OC1(C)C2O
Rotational constants A, B, C (GHz): 2.03079, 1.68108, 1.40669
Dipole moment mu (Debye): 1.4677
Isotropic polarizability alpha (Bohr^3): 79.22
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0641
HOMO-LUMO gap (Hartree): 0.3015
Electronic spatial extent r2 (Bohr^2): 1088.9786
Zero-point vibrational energy (Hartree): 0.17929
Internal energy at 0 K (Hartree): -424.165091
Internal energy at 298.15 K (Hartree): -424.155347
Enthalpy at 298.15 K (Hartree): -424.154403
Free energy at 298.15 K (Hartree): -424.198636
Heat capacity at 298.15 K (cal/mol K): 37.456
Atomization energy at 0 K (kcal/mol): -1948.5742047771
Atomization energy at 298.15 K (kcal/mol): -1961.123757268
Atomization enthalpy at 298.15 K (kcal/mol): -1972.978657296
Atomization free energy at 298.15 K (kcal/mol): -1806.7421105611