Molecule SMILES: OCC12CC3C1C3(O)C2
Rotational constants A, B, C (GHz): 3.79251, 1.17214, 1.06956
Dipole moment mu (Debye): 0.9727
Isotropic polarizability alpha (Bohr^3): 75.28
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.068
HOMO-LUMO gap (Hartree): 0.3067
Electronic spatial extent r2 (Bohr^2): 1165.9052
Zero-point vibrational energy (Hartree): 0.158613
Internal energy at 0 K (Hartree): -422.962474
Internal energy at 298.15 K (Hartree): -422.95408
Enthalpy at 298.15 K (Hartree): -422.953135
Free energy at 298.15 K (Hartree): -422.995211
Heat capacity at 298.15 K (cal/mol K): 32.929
Atomization energy at 0 K (kcal/mol): -1821.7728336381
Atomization energy at 298.15 K (kcal/mol): -1833.392417791
Atomization enthalpy at 298.15 K (kcal/mol): -1844.0606983
Atomization free energy at 298.15 K (kcal/mol): -1692.804673922