Molecule SMILES: CC12OCOC1C2CO
Rotational constants A, B, C (GHz): 2.54886, 1.50308, 1.20386
Dipole moment mu (Debye): 2.6215
Isotropic polarizability alpha (Bohr^3): 70.66
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0786
HOMO-LUMO gap (Hartree): 0.3225
Electronic spatial extent r2 (Bohr^2): 1099.0722
Zero-point vibrational energy (Hartree): 0.159057
Internal energy at 0 K (Hartree): -460.134826
Internal energy at 298.15 K (Hartree): -460.126216
Enthalpy at 298.15 K (Hartree): -460.125272
Free energy at 298.15 K (Hartree): -460.168051
Heat capacity at 298.15 K (cal/mol K): 32.496
Atomization energy at 0 K (kcal/mol): -1793.2494120431
Atomization energy at 298.15 K (kcal/mol): -1804.732826743
Atomization enthalpy at 298.15 K (kcal/mol): -1815.401734761
Atomization free energy at 298.15 K (kcal/mol): -1664.331453047