Molecule SMILES: COC1COC(=O)CO1
Rotational constants A, B, C (GHz): 4.3262, 1.0339, 0.87203
Dipole moment mu (Debye): 3.8457
Isotropic polarizability alpha (Bohr^3): 65.79
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): 0.004
HOMO-LUMO gap (Hartree): 0.2617
Electronic spatial extent r2 (Bohr^2): 1289.5249
Zero-point vibrational energy (Hartree): 0.135356
Internal energy at 0 K (Hartree): -496.118552
Internal energy at 298.15 K (Hartree): -496.109911
Enthalpy at 298.15 K (Hartree): -496.108967
Free energy at 298.15 K (Hartree): -496.152472
Heat capacity at 298.15 K (cal/mol K): 30.65
Atomization energy at 0 K (kcal/mol): -1646.7040977281
Atomization energy at 298.15 K (kcal/mol): -1656.3903266521
Atomization enthalpy at 298.15 K (kcal/mol): -1665.8732426601
Atomization free energy at 298.15 K (kcal/mol): -1531.337195587