Molecule SMILES: CC(C)COC(=O)CO
Rotational constants A, B, C (GHz): 4.37554, 0.66751, 0.60835
Dipole moment mu (Debye): 3.2117
Isotropic polarizability alpha (Bohr^3): 76.61
HOMO energy (Hartree): -0.2685
LUMO energy (Hartree): 0.006
HOMO-LUMO gap (Hartree): 0.2744
Electronic spatial extent r2 (Bohr^2): 1868.7993
Zero-point vibrational energy (Hartree): 0.179492
Internal energy at 0 K (Hartree): -461.404008
Internal energy at 298.15 K (Hartree): -461.393109
Enthalpy at 298.15 K (Hartree): -461.392165
Free energy at 298.15 K (Hartree): -461.441299
Heat capacity at 298.15 K (cal/mol K): 37.998
Atomization energy at 0 K (kcal/mol): -1961.8209197671
Atomization energy at 298.15 K (kcal/mol): -1973.645071854
Atomization enthalpy at 298.15 K (kcal/mol): -1985.499971882
Atomization free energy at 298.15 K (kcal/mol): -1822.083450593