Molecule SMILES: COC1C(=O)OC1(C)C
Rotational constants A, B, C (GHz): 2.18125, 1.46213, 1.09336
Dipole moment mu (Debye): 3.5669
Isotropic polarizability alpha (Bohr^3): 72.22
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): 0.0026
HOMO-LUMO gap (Hartree): 0.2515
Electronic spatial extent r2 (Bohr^2): 1196.4233
Zero-point vibrational energy (Hartree): 0.156253
Internal energy at 0 K (Hartree): -460.188258
Internal energy at 298.15 K (Hartree): -460.178437
Enthalpy at 298.15 K (Hartree): -460.177493
Free energy at 298.15 K (Hartree): -460.222941
Heat capacity at 298.15 K (cal/mol K): 35.187
Atomization energy at 0 K (kcal/mol): -1826.7784729311
Atomization energy at 298.15 K (kcal/mol): -1837.501974232
Atomization enthalpy at 298.15 K (kcal/mol): -1848.1708822501
Atomization free energy at 298.15 K (kcal/mol): -1698.775422057