Molecule SMILES: CC1(O)CC2(O)COC12
Rotational constants A, B, C (GHz): 2.55559, 1.56713, 1.21126
Dipole moment mu (Debye): 1.3474
Isotropic polarizability alpha (Bohr^3): 70.9
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0603
HOMO-LUMO gap (Hartree): 0.2978
Electronic spatial extent r2 (Bohr^2): 1076.4483
Zero-point vibrational energy (Hartree): 0.15707
Internal energy at 0 K (Hartree): -460.126187
Internal energy at 298.15 K (Hartree): -460.117321
Enthalpy at 298.15 K (Hartree): -460.116377
Free energy at 298.15 K (Hartree): -460.159305
Heat capacity at 298.15 K (cal/mol K): 34.523
Atomization energy at 0 K (kcal/mol): -1787.8283617921
Atomization energy at 298.15 K (kcal/mol): -1799.1511341881
Atomization enthalpy at 298.15 K (kcal/mol): -1809.8200422061
Atomization free energy at 298.15 K (kcal/mol): -1658.8432593331