Molecule SMILES: COC1CC(CO1)C=O
Rotational constants A, B, C (GHz): 4.18405, 0.88745, 0.8381
Dipole moment mu (Debye): 2.4704
Isotropic polarizability alpha (Bohr^3): 73.37
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): -0.0258
HOMO-LUMO gap (Hartree): 0.2294
Electronic spatial extent r2 (Bohr^2): 1412.3842
Zero-point vibrational energy (Hartree): 0.158325
Internal energy at 0 K (Hartree): -460.174016
Internal energy at 298.15 K (Hartree): -460.16479
Enthalpy at 298.15 K (Hartree): -460.163846
Free energy at 298.15 K (Hartree): -460.209328
Heat capacity at 298.15 K (cal/mol K): 32.339
Atomization energy at 0 K (kcal/mol): -1817.8414897531
Atomization energy at 298.15 K (kcal/mol): -1828.938358909
Atomization enthalpy at 298.15 K (kcal/mol): -1839.607266927
Atomization free energy at 298.15 K (kcal/mol): -1690.2331420401