Molecule SMILES: O=C1C2CC3OC1OC23
Rotational constants A, B, C (GHz): 2.73366, 2.10235, 1.7674
Dipole moment mu (Debye): 3.0842
Isotropic polarizability alpha (Bohr^3): 62.98
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): -0.0291
HOMO-LUMO gap (Hartree): 0.2087
Electronic spatial extent r2 (Bohr^2): 815.0029
Zero-point vibrational energy (Hartree): 0.115198
Internal energy at 0 K (Hartree): -457.7657
Internal energy at 298.15 K (Hartree): -457.759783
Enthalpy at 298.15 K (Hartree): -457.758839
Free energy at 298.15 K (Hartree): -457.795918
Heat capacity at 298.15 K (cal/mol K): 24.351
Atomization energy at 0 K (kcal/mol): -1562.3047647371
Atomization energy at 298.15 K (kcal/mol): -1571.9238501981
Atomization enthalpy at 298.15 K (kcal/mol): -1580.2207741961
Atomization free energy at 298.15 K (kcal/mol): -1458.241809722