Molecule SMILES: COC1C(O)COC1=O
Rotational constants A, B, C (GHz): 2.04865, 1.77892, 1.08146
Dipole moment mu (Debye): 2.2125
Isotropic polarizability alpha (Bohr^3): 64.47
HOMO energy (Hartree): -0.2578
LUMO energy (Hartree): -0.0106
HOMO-LUMO gap (Hartree): 0.2472
Electronic spatial extent r2 (Bohr^2): 1108.5926
Zero-point vibrational energy (Hartree): 0.135654
Internal energy at 0 K (Hartree): -496.123303
Internal energy at 298.15 K (Hartree): -496.114595
Enthalpy at 298.15 K (Hartree): -496.11365
Free energy at 298.15 K (Hartree): -496.157025
Heat capacity at 298.15 K (cal/mol K): 31.425
Atomization energy at 0 K (kcal/mol): -1649.6853929871
Atomization energy at 298.15 K (kcal/mol): -1659.329578808
Atomization enthalpy at 298.15 K (kcal/mol): -1668.8118673071
Atomization free energy at 298.15 K (kcal/mol): -1534.194244064