Molecule SMILES: COC12C(O)C3C1CC23
Rotational constants A, B, C (GHz): 2.13403, 1.90298, 1.24114
Dipole moment mu (Debye): 1.0715
Isotropic polarizability alpha (Bohr^3): 75.47
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0722
HOMO-LUMO gap (Hartree): 0.3096
Electronic spatial extent r2 (Bohr^2): 1062.4591
Zero-point vibrational energy (Hartree): 0.158558
Internal energy at 0 K (Hartree): -422.936395
Internal energy at 298.15 K (Hartree): -422.928068
Enthalpy at 298.15 K (Hartree): -422.927124
Free energy at 298.15 K (Hartree): -422.969324
Heat capacity at 298.15 K (cal/mol K): 31.872
Atomization energy at 0 K (kcal/mol): -1805.4080264271
Atomization energy at 298.15 K (kcal/mol): -1817.069653683
Atomization enthalpy at 298.15 K (kcal/mol): -1827.738561701
Atomization free energy at 298.15 K (kcal/mol): -1676.560348439