Molecule SMILES: CC1COC1C(=O)CO
Rotational constants A, B, C (GHz): 2.93547, 1.09129, 0.96355
Dipole moment mu (Debye): 3.4147
Isotropic polarizability alpha (Bohr^3): 71.8
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): -0.0369
HOMO-LUMO gap (Hartree): 0.2142
Electronic spatial extent r2 (Bohr^2): 1290.0496
Zero-point vibrational energy (Hartree): 0.157152
Internal energy at 0 K (Hartree): -460.1519
Internal energy at 298.15 K (Hartree): -460.14236
Enthalpy at 298.15 K (Hartree): -460.141415
Free energy at 298.15 K (Hartree): -460.187306
Heat capacity at 298.15 K (cal/mol K): 33.882
Atomization energy at 0 K (kcal/mol): -1803.9635007091
Atomization energy at 298.15 K (kcal/mol): -1814.863332039
Atomization enthalpy at 298.15 K (kcal/mol): -1825.531612548
Atomization free energy at 298.15 K (kcal/mol): -1676.414138842