Molecule SMILES: CC(O)CC1(O)COC1
Rotational constants A, B, C (GHz): 2.95541, 0.99602, 0.94143
Dipole moment mu (Debye): 2.1216
Isotropic polarizability alpha (Bohr^3): 74.85
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0624
HOMO-LUMO gap (Hartree): 0.3053
Electronic spatial extent r2 (Bohr^2): 1371.6382
Zero-point vibrational energy (Hartree): 0.17989
Internal energy at 0 K (Hartree): -461.33791
Internal energy at 298.15 K (Hartree): -461.327739
Enthalpy at 298.15 K (Hartree): -461.326794
Free energy at 298.15 K (Hartree): -461.373435
Heat capacity at 298.15 K (cal/mol K): 37.323
Atomization energy at 0 K (kcal/mol): -1920.3438298851
Atomization energy at 298.15 K (kcal/mol): -1932.6248085241
Atomization enthalpy at 298.15 K (kcal/mol): -1944.4790810431
Atomization free energy at 298.15 K (kcal/mol): -1779.498179817