Molecule SMILES: COCC1C(O)C1OC
Rotational constants A, B, C (GHz): 3.15466, 0.84259, 0.78834
Dipole moment mu (Debye): 2.3108
Isotropic polarizability alpha (Bohr^3): 76.84
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.0658
HOMO-LUMO gap (Hartree): 0.2966
Electronic spatial extent r2 (Bohr^2): 1575.893
Zero-point vibrational energy (Hartree): 0.179602
Internal energy at 0 K (Hartree): -461.308218
Internal energy at 298.15 K (Hartree): -461.297614
Enthalpy at 298.15 K (Hartree): -461.29667
Free energy at 298.15 K (Hartree): -461.344834
Heat capacity at 298.15 K (cal/mol K): 37.069
Atomization energy at 0 K (kcal/mol): -1901.7118326571
Atomization energy at 298.15 K (kcal/mol): -1913.721099899
Atomization enthalpy at 298.15 K (kcal/mol): -1925.575999927
Atomization free energy at 298.15 K (kcal/mol): -1761.5507949081