Molecule SMILES: O=C1OC2CC(=O)OC12
Rotational constants A, B, C (GHz): 3.49882, 1.39745, 1.18342
Dipole moment mu (Debye): 4.6117
Isotropic polarizability alpha (Bohr^3): 57.86
HOMO energy (Hartree): -0.2879
LUMO energy (Hartree): -0.0258
HOMO-LUMO gap (Hartree): 0.2621
Electronic spatial extent r2 (Bohr^2): 990.5354
Zero-point vibrational energy (Hartree): 0.090137
Internal energy at 0 K (Hartree): -493.761584
Internal energy at 298.15 K (Hartree): -493.754875
Enthalpy at 298.15 K (Hartree): -493.753931
Free energy at 298.15 K (Hartree): -493.79337
Heat capacity at 298.15 K (cal/mol K): 24.846
Atomization energy at 0 K (kcal/mol): -1423.3887048441
Atomization energy at 298.15 K (kcal/mol): -1430.7330701801
Atomization enthalpy at 298.15 K (kcal/mol): -1437.8440021681
Atomization free energy at 298.15 K (kcal/mol): -1333.4246220411