Molecule SMILES: CC1C2OC1C(O)C2O
Rotational constants A, B, C (GHz): 2.58118, 1.45131, 1.35918
Dipole moment mu (Debye): 2.0334
Isotropic polarizability alpha (Bohr^3): 70.12
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.047
HOMO-LUMO gap (Hartree): 0.2866
Electronic spatial extent r2 (Bohr^2): 1058.252
Zero-point vibrational energy (Hartree): 0.159743
Internal energy at 0 K (Hartree): -460.134458
Internal energy at 298.15 K (Hartree): -460.12622
Enthalpy at 298.15 K (Hartree): -460.125276
Free energy at 298.15 K (Hartree): -460.16684
Heat capacity at 298.15 K (cal/mol K): 32.454
Atomization energy at 0 K (kcal/mol): -1793.0184887311
Atomization energy at 298.15 K (kcal/mol): -1804.7353367791
Atomization enthalpy at 298.15 K (kcal/mol): -1815.404244797
Atomization free energy at 298.15 K (kcal/mol): -1663.5715396481