Molecule SMILES: O=C1CC23COC2C1O3
Rotational constants A, B, C (GHz): 3.45468, 1.53447, 1.42112
Dipole moment mu (Debye): 2.7511
Isotropic polarizability alpha (Bohr^3): 65.86
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): -0.0302
HOMO-LUMO gap (Hartree): 0.2136
Electronic spatial extent r2 (Bohr^2): 923.9057
Zero-point vibrational energy (Hartree): 0.111853
Internal energy at 0 K (Hartree): -457.630537
Internal energy at 298.15 K (Hartree): -457.623884
Enthalpy at 298.15 K (Hartree): -457.62294
Free energy at 298.15 K (Hartree): -457.661452
Heat capacity at 298.15 K (cal/mol K): 26.882
Atomization energy at 0 K (kcal/mol): -1477.4887657701
Atomization energy at 298.15 K (kcal/mol): -1486.646004607
Atomization enthalpy at 298.15 K (kcal/mol): -1494.9429286051
Atomization free energy at 298.15 K (kcal/mol): -1373.863184528