Molecule SMILES: COC(C)CC(=O)CO
Rotational constants A, B, C (GHz): 2.64394, 0.91145, 0.79769
Dipole moment mu (Debye): 3.4706
Isotropic polarizability alpha (Bohr^3): 76.15
HOMO energy (Hartree): -0.2605
LUMO energy (Hartree): -0.0212
HOMO-LUMO gap (Hartree): 0.2393
Electronic spatial extent r2 (Bohr^2): 1538.0204
Zero-point vibrational energy (Hartree): 0.178693
Internal energy at 0 K (Hartree): -461.372487
Internal energy at 298.15 K (Hartree): -461.361496
Enthalpy at 298.15 K (Hartree): -461.360552
Free energy at 298.15 K (Hartree): -461.409935
Heat capacity at 298.15 K (cal/mol K): 38.211
Atomization energy at 0 K (kcal/mol): -1942.0412085781
Atomization energy at 298.15 K (kcal/mol): -1953.8076298371
Atomization enthalpy at 298.15 K (kcal/mol): -1965.662529865
Atomization free energy at 298.15 K (kcal/mol): -1802.4022583171