Molecule SMILES: CC1(O)COCC1CO
Rotational constants A, B, C (GHz): 2.24675, 1.36883, 1.11025
Dipole moment mu (Debye): 2.7522
Isotropic polarizability alpha (Bohr^3): 73.95
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.066
HOMO-LUMO gap (Hartree): 0.3072
Electronic spatial extent r2 (Bohr^2): 1199.0797
Zero-point vibrational energy (Hartree): 0.181259
Internal energy at 0 K (Hartree): -461.35714
Internal energy at 298.15 K (Hartree): -461.347325
Enthalpy at 298.15 K (Hartree): -461.346381
Free energy at 298.15 K (Hartree): -461.391621
Heat capacity at 298.15 K (cal/mol K): 36.611
Atomization energy at 0 K (kcal/mol): -1932.4108279551
Atomization energy at 298.15 K (kcal/mol): -1944.9151997981
Atomization enthalpy at 298.15 K (kcal/mol): -1956.7700998261
Atomization free energy at 298.15 K (kcal/mol): -1790.910058491