Molecule SMILES: CC(O)C1CC(O)C1O
Rotational constants A, B, C (GHz): 2.94072, 1.04545, 0.93584
Dipole moment mu (Debye): 0.9971
Isotropic polarizability alpha (Bohr^3): 74.23
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): 0.0502
HOMO-LUMO gap (Hartree): 0.3011
Electronic spatial extent r2 (Bohr^2): 1330.3312
Zero-point vibrational energy (Hartree): 0.180961
Internal energy at 0 K (Hartree): -461.341653
Internal energy at 298.15 K (Hartree): -461.331591
Enthalpy at 298.15 K (Hartree): -461.330646
Free energy at 298.15 K (Hartree): -461.376691
Heat capacity at 298.15 K (cal/mol K): 37.668
Atomization energy at 0 K (kcal/mol): -1922.6925960721
Atomization energy at 298.15 K (kcal/mol): -1935.041973192
Atomization enthalpy at 298.15 K (kcal/mol): -1946.896245711
Atomization free energy at 298.15 K (kcal/mol): -1781.541349121