Molecule SMILES: CC(O)C1CC1(O)CO
Rotational constants A, B, C (GHz): 2.49782, 1.11901, 0.96007
Dipole moment mu (Debye): 2.8537
Isotropic polarizability alpha (Bohr^3): 75.44
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0563
HOMO-LUMO gap (Hartree): 0.3017
Electronic spatial extent r2 (Bohr^2): 1336.7907
Zero-point vibrational energy (Hartree): 0.180118
Internal energy at 0 K (Hartree): -461.342052
Internal energy at 298.15 K (Hartree): -461.331735
Enthalpy at 298.15 K (Hartree): -461.330791
Free energy at 298.15 K (Hartree): -461.377287
Heat capacity at 298.15 K (cal/mol K): 38.64
Atomization energy at 0 K (kcal/mol): -1922.9429721631
Atomization energy at 298.15 K (kcal/mol): -1935.132334488
Atomization enthalpy at 298.15 K (kcal/mol): -1946.987234516
Atomization free energy at 298.15 K (kcal/mol): -1781.9153444851