Molecule SMILES: COC12C(O)C1C1OC21
Rotational constants A, B, C (GHz): 2.60653, 1.53105, 1.27722
Dipole moment mu (Debye): 2.1188
Isotropic polarizability alpha (Bohr^3): 67.45
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): 0.0472
HOMO-LUMO gap (Hartree): 0.279
Electronic spatial extent r2 (Bohr^2): 1041.8991
Zero-point vibrational energy (Hartree): 0.133883
Internal energy at 0 K (Hartree): -458.854655
Internal energy at 298.15 K (Hartree): -458.846512
Enthalpy at 298.15 K (Hartree): -458.845568
Free energy at 298.15 K (Hartree): -458.887335
Heat capacity at 298.15 K (cal/mol K): 31.231
Atomization energy at 0 K (kcal/mol): -1617.7822079181
Atomization energy at 298.15 K (kcal/mol): -1627.781563833
Atomization enthalpy at 298.15 K (kcal/mol): -1637.264479841
Atomization free energy at 298.15 K (kcal/mol): -1501.8932182891