Molecule SMILES: O=C1OC2C3CC1C2O3
Rotational constants A, B, C (GHz): 3.90064, 1.6297, 1.5015
Dipole moment mu (Debye): 2.634
Isotropic polarizability alpha (Bohr^3): 62.96
HOMO energy (Hartree): -0.2657
LUMO energy (Hartree): 0.0001
HOMO-LUMO gap (Hartree): 0.2658
Electronic spatial extent r2 (Bohr^2): 869.1563
Zero-point vibrational energy (Hartree): 0.115717
Internal energy at 0 K (Hartree): -457.778442
Internal energy at 298.15 K (Hartree): -457.772633
Enthalpy at 298.15 K (Hartree): -457.771689
Free energy at 298.15 K (Hartree): -457.80857
Heat capacity at 298.15 K (cal/mol K): 24.085
Atomization energy at 0 K (kcal/mol): -1570.3004844151
Atomization energy at 298.15 K (kcal/mol): -1579.9873408481
Atomization enthalpy at 298.15 K (kcal/mol): -1588.284264846
Atomization free energy at 298.15 K (kcal/mol): -1466.18105359