Molecule SMILES: CC(CO)C(C)CO
Rotational constants A, B, C (GHz): 3.04633, 1.15254, 0.89077
Dipole moment mu (Debye): 1.656
Isotropic polarizability alpha (Bohr^3): 74.68
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): 0.077
HOMO-LUMO gap (Hartree): 0.3347
Electronic spatial extent r2 (Bohr^2): 1328.4935
Zero-point vibrational energy (Hartree): 0.198006
Internal energy at 0 K (Hartree): -387.33273
Internal energy at 298.15 K (Hartree): -387.322235
Enthalpy at 298.15 K (Hartree): -387.32129
Free energy at 298.15 K (Hartree): -387.368075
Heat capacity at 298.15 K (cal/mol K): 37.807
Atomization energy at 0 K (kcal/mol): -1957.2746170621
Atomization energy at 298.15 K (kcal/mol): -1970.240835529
Atomization enthalpy at 298.15 K (kcal/mol): -1982.688731562
Atomization free energy at 298.15 K (kcal/mol): -1812.328195679