Molecule SMILES: O=C1C=CC2OCOC12
Rotational constants A, B, C (GHz): 2.98333, 1.7647, 1.29634
Dipole moment mu (Debye): 3.1385
Isotropic polarizability alpha (Bohr^3): 66.08
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): -0.0662
HOMO-LUMO gap (Hartree): 0.1735
Electronic spatial extent r2 (Bohr^2): 938.3787
Zero-point vibrational energy (Hartree): 0.114697
Internal energy at 0 K (Hartree): -457.784776
Internal energy at 298.15 K (Hartree): -457.777965
Enthalpy at 298.15 K (Hartree): -457.777021
Free energy at 298.15 K (Hartree): -457.81654
Heat capacity at 298.15 K (cal/mol K): 25.727
Atomization energy at 0 K (kcal/mol): -1574.2751264211
Atomization energy at 298.15 K (kcal/mol): -1583.333218836
Atomization enthalpy at 298.15 K (kcal/mol): -1591.630142834
Atomization free energy at 298.15 K (kcal/mol): -1471.18230032