Molecule SMILES: COC1CC(OC)C1=O
Rotational constants A, B, C (GHz): 3.68494, 0.97977, 0.82982
Dipole moment mu (Debye): 2.1879
Isotropic polarizability alpha (Bohr^3): 73.85
HOMO energy (Hartree): -0.2183
LUMO energy (Hartree): -0.0333
HOMO-LUMO gap (Hartree): 0.185
Electronic spatial extent r2 (Bohr^2): 1419.2854
Zero-point vibrational energy (Hartree): 0.156152
Internal energy at 0 K (Hartree): -460.137315
Internal energy at 298.15 K (Hartree): -460.1274
Enthalpy at 298.15 K (Hartree): -460.126456
Free energy at 298.15 K (Hartree): -460.172796
Heat capacity at 298.15 K (cal/mol K): 34.485
Atomization energy at 0 K (kcal/mol): -1794.8112819441
Atomization energy at 298.15 K (kcal/mol): -1805.475797399
Atomization enthalpy at 298.15 K (kcal/mol): -1816.144705417
Atomization free energy at 298.15 K (kcal/mol): -1667.308983252