Molecule SMILES: COC1(CC(=O)C1)CO
Rotational constants A, B, C (GHz): 2.56271, 1.20074, 0.97597
Dipole moment mu (Debye): 3.3946
Isotropic polarizability alpha (Bohr^3): 72.07
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): -0.0249
HOMO-LUMO gap (Hartree): 0.2219
Electronic spatial extent r2 (Bohr^2): 1253.2307
Zero-point vibrational energy (Hartree): 0.156164
Internal energy at 0 K (Hartree): -460.153532
Internal energy at 298.15 K (Hartree): -460.144001
Enthalpy at 298.15 K (Hartree): -460.143056
Free energy at 298.15 K (Hartree): -460.188116
Heat capacity at 298.15 K (cal/mol K): 35.135
Atomization energy at 0 K (kcal/mol): -1804.9875953971
Atomization energy at 298.15 K (kcal/mol): -1815.893074308
Atomization enthalpy at 298.15 K (kcal/mol): -1826.5613548171
Atomization free energy at 298.15 K (kcal/mol): -1676.922421132