Molecule SMILES: OCC1C2CC1(CO)O2
Rotational constants A, B, C (GHz): 2.39533, 1.34164, 1.01609
Dipole moment mu (Debye): 3.3603
Isotropic polarizability alpha (Bohr^3): 71.8
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0625
HOMO-LUMO gap (Hartree): 0.3036
Electronic spatial extent r2 (Bohr^2): 1209.2044
Zero-point vibrational energy (Hartree): 0.15798
Internal energy at 0 K (Hartree): -460.076805
Internal energy at 298.15 K (Hartree): -460.067756
Enthalpy at 298.15 K (Hartree): -460.066812
Free energy at 298.15 K (Hartree): -460.111154
Heat capacity at 298.15 K (cal/mol K): 33.595
Atomization energy at 0 K (kcal/mol): -1756.8407123541
Atomization energy at 298.15 K (kcal/mol): -1768.0486506031
Atomization enthalpy at 298.15 K (kcal/mol): -1778.717558621
Atomization free energy at 298.15 K (kcal/mol): -1628.628073474