Molecule SMILES: CC(=O)C1(COC1)CO
Rotational constants A, B, C (GHz): 1.98949, 1.49954, 1.17672
Dipole moment mu (Debye): 2.2507
Isotropic polarizability alpha (Bohr^3): 70.94
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): -0.0198
HOMO-LUMO gap (Hartree): 0.2295
Electronic spatial extent r2 (Bohr^2): 1149.5635
Zero-point vibrational energy (Hartree): 0.156774
Internal energy at 0 K (Hartree): -460.149022
Internal energy at 298.15 K (Hartree): -460.139204
Enthalpy at 298.15 K (Hartree): -460.13826
Free energy at 298.15 K (Hartree): -460.184698
Heat capacity at 298.15 K (cal/mol K): 34.656
Atomization energy at 0 K (kcal/mol): -1802.1575298071
Atomization energy at 298.15 K (kcal/mol): -1812.8829136351
Atomization enthalpy at 298.15 K (kcal/mol): -1823.5518216531
Atomization free energy at 298.15 K (kcal/mol): -1674.7775953701