Molecule SMILES: C1C2(CO1)C3(O2)COC3
Rotational constants A, B, C (GHz): 3.84912, 1.08511, 1.04209
Dipole moment mu (Debye): 0.0804
Isotropic polarizability alpha (Bohr^3): 68.45
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): 0.0484
HOMO-LUMO gap (Hartree): 0.3076
Electronic spatial extent r2 (Bohr^2): 1185.78
Zero-point vibrational energy (Hartree): 0.134702
Internal energy at 0 K (Hartree): -458.88523
Internal energy at 298.15 K (Hartree): -458.877292
Enthalpy at 298.15 K (Hartree): -458.876348
Free energy at 298.15 K (Hartree): -458.91833
Heat capacity at 298.15 K (cal/mol K): 29.088
Atomization energy at 0 K (kcal/mol): -1636.9682955931
Atomization energy at 298.15 K (kcal/mol): -1647.0962908531
Atomization enthalpy at 298.15 K (kcal/mol): -1656.5792068611
Atomization free energy at 298.15 K (kcal/mol): -1521.342859744