Molecule SMILES: OC1C2OCC1C(=O)O2
Rotational constants A, B, C (GHz): 3.11024, 1.54611, 1.48566
Dipole moment mu (Debye): 2.9967
Isotropic polarizability alpha (Bohr^3): 59.39
HOMO energy (Hartree): -0.2707
LUMO energy (Hartree): -0.003
HOMO-LUMO gap (Hartree): 0.2678
Electronic spatial extent r2 (Bohr^2): 914.5515
Zero-point vibrational energy (Hartree): 0.114661
Internal energy at 0 K (Hartree): -494.935708
Internal energy at 298.15 K (Hartree): -494.928982
Enthalpy at 298.15 K (Hartree): -494.928038
Free energy at 298.15 K (Hartree): -494.966729
Heat capacity at 298.15 K (cal/mol K): 26.632
Atomization energy at 0 K (kcal/mol): -1532.3104620461
Atomization energy at 298.15 K (kcal/mol): -1541.421265217
Atomization enthalpy at 298.15 K (kcal/mol): -1549.718189215
Atomization free energy at 298.15 K (kcal/mol): -1428.4953730861