Molecule SMILES: CC1(O)COCC2OC12
Rotational constants A, B, C (GHz): 2.46274, 1.70463, 1.33571
Dipole moment mu (Debye): 1.0235
Isotropic polarizability alpha (Bohr^3): 70.25
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): 0.0753
HOMO-LUMO gap (Hartree): 0.3306
Electronic spatial extent r2 (Bohr^2): 1023.2211
Zero-point vibrational energy (Hartree): 0.159226
Internal energy at 0 K (Hartree): -460.148975
Internal energy at 298.15 K (Hartree): -460.140753
Enthalpy at 298.15 K (Hartree): -460.139809
Free energy at 298.15 K (Hartree): -460.181256
Heat capacity at 298.15 K (cal/mol K): 32.431
Atomization energy at 0 K (kcal/mol): -1802.1280368841
Atomization energy at 298.15 K (kcal/mol): -1813.854925076
Atomization enthalpy at 298.15 K (kcal/mol): -1824.523833094
Atomization free energy at 298.15 K (kcal/mol): -1672.617709392