Molecule SMILES: CC1OC(=O)OC1C
Rotational constants A, B, C (GHz): 3.36395, 1.8964, 1.39234
Dipole moment mu (Debye): 5.3549
Isotropic polarizability alpha (Bohr^3): 60.51
HOMO energy (Hartree): -0.2857
LUMO energy (Hartree): 0.0438
HOMO-LUMO gap (Hartree): 0.3295
Electronic spatial extent r2 (Bohr^2): 903.328
Zero-point vibrational energy (Hartree): 0.130583
Internal energy at 0 K (Hartree): -420.942375
Internal energy at 298.15 K (Hartree): -420.934816
Enthalpy at 298.15 K (Hartree): -420.933871
Free energy at 298.15 K (Hartree): -420.9743
Heat capacity at 298.15 K (cal/mol K): 27.798
Atomization energy at 0 K (kcal/mol): -1576.6753483461
Atomization energy at 298.15 K (kcal/mol): -1586.1519892641
Atomization enthalpy at 298.15 K (kcal/mol): -1595.0419092671
Atomization free energy at 298.15 K (kcal/mol): -1469.439707827