Molecule SMILES: CC1(O)CC2OCOC12
Rotational constants A, B, C (GHz): 3.01517, 1.45437, 1.27142
Dipole moment mu (Debye): 2.0897
Isotropic polarizability alpha (Bohr^3): 69.99
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): 0.0655
HOMO-LUMO gap (Hartree): 0.3148
Electronic spatial extent r2 (Bohr^2): 1050.065
Zero-point vibrational energy (Hartree): 0.158821
Internal energy at 0 K (Hartree): -460.150488
Internal energy at 298.15 K (Hartree): -460.142162
Enthalpy at 298.15 K (Hartree): -460.141217
Free energy at 298.15 K (Hartree): -460.183202
Heat capacity at 298.15 K (cal/mol K): 32.213
Atomization energy at 0 K (kcal/mol): -1803.0774580011
Atomization energy at 298.15 K (kcal/mol): -1814.739085257
Atomization enthalpy at 298.15 K (kcal/mol): -1825.407365766
Atomization free energy at 298.15 K (kcal/mol): -1673.838841906