Molecule SMILES: CC(CO)C1(CO)CO1
Rotational constants A, B, C (GHz): 2.63579, 0.96586, 0.94501
Dipole moment mu (Debye): 1.8297
Isotropic polarizability alpha (Bohr^3): 73.88
HOMO energy (Hartree): -0.2649
LUMO energy (Hartree): 0.0671
HOMO-LUMO gap (Hartree): 0.332
Electronic spatial extent r2 (Bohr^2): 1384.5424
Zero-point vibrational energy (Hartree): 0.180394
Internal energy at 0 K (Hartree): -461.332625
Internal energy at 298.15 K (Hartree): -461.322334
Enthalpy at 298.15 K (Hartree): -461.32139
Free energy at 298.15 K (Hartree): -461.368045
Heat capacity at 298.15 K (cal/mol K): 37.685
Atomization energy at 0 K (kcal/mol): -1917.0274448201
Atomization energy at 298.15 K (kcal/mol): -1929.233122379
Atomization enthalpy at 298.15 K (kcal/mol): -1941.088022407
Atomization free energy at 298.15 K (kcal/mol): -1776.115906307