Molecule SMILES: COC1C(CO)C1CO
Rotational constants A, B, C (GHz): 2.09961, 1.19161, 0.89944
Dipole moment mu (Debye): 2.4826
Isotropic polarizability alpha (Bohr^3): 75.49
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): 0.0486
HOMO-LUMO gap (Hartree): 0.3034
Electronic spatial extent r2 (Bohr^2): 1367.1118
Zero-point vibrational energy (Hartree): 0.180774
Internal energy at 0 K (Hartree): -461.317682
Internal energy at 298.15 K (Hartree): -461.307159
Enthalpy at 298.15 K (Hartree): -461.306215
Free energy at 298.15 K (Hartree): -461.353688
Heat capacity at 298.15 K (cal/mol K): 37.396
Atomization energy at 0 K (kcal/mol): -1907.6505778331
Atomization energy at 298.15 K (kcal/mol): -1919.710673304
Atomization enthalpy at 298.15 K (kcal/mol): -1931.565573332
Atomization free energy at 298.15 K (kcal/mol): -1767.106759594