Molecule SMILES: OCC12CC1C(=O)O2
Rotational constants A, B, C (GHz): 4.68771, 1.48333, 1.28832
Dipole moment mu (Debye): 2.9506
Isotropic polarizability alpha (Bohr^3): 58.13
HOMO energy (Hartree): -0.2826
LUMO energy (Hartree): -0.0037
HOMO-LUMO gap (Hartree): 0.2789
Electronic spatial extent r2 (Bohr^2): 921.346
Zero-point vibrational energy (Hartree): 0.1066
Internal energy at 0 K (Hartree): -419.666677
Internal energy at 298.15 K (Hartree): -419.659506
Enthalpy at 298.15 K (Hartree): -419.658562
Free energy at 298.15 K (Hartree): -419.69845
Heat capacity at 298.15 K (cal/mol K): 26.355
Atomization energy at 0 K (kcal/mol): -1404.0149919781
Atomization energy at 298.15 K (kcal/mol): -1411.9580009001
Atomization enthalpy at 298.15 K (kcal/mol): -1419.6625564021
Atomization free energy at 298.15 K (kcal/mol): -1310.0549318631