Molecule SMILES: CC1(O)C(CO)C1CO
Rotational constants A, B, C (GHz): 1.69059, 1.36412, 0.94561
Dipole moment mu (Debye): 1.7766
Isotropic polarizability alpha (Bohr^3): 75.28
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0637
HOMO-LUMO gap (Hartree): 0.308
Electronic spatial extent r2 (Bohr^2): 1338.5632
Zero-point vibrational energy (Hartree): 0.179674
Internal energy at 0 K (Hartree): -461.329956
Internal energy at 298.15 K (Hartree): -461.319084
Enthalpy at 298.15 K (Hartree): -461.31814
Free energy at 298.15 K (Hartree): -461.366076
Heat capacity at 298.15 K (cal/mol K): 39.372
Atomization energy at 0 K (kcal/mol): -1915.3526232991
Atomization energy at 298.15 K (kcal/mol): -1927.193718129
Atomization enthalpy at 298.15 K (kcal/mol): -1939.0486181571
Atomization free energy at 298.15 K (kcal/mol): -1774.8803410861