Molecule SMILES: CC(C)(CCOC=O)O
Rotational constants A, B, C (GHz): 3.82602, 0.64488, 0.63595
Dipole moment mu (Debye): 4.0212
Isotropic polarizability alpha (Bohr^3): 76.96
HOMO energy (Hartree): -0.2732
LUMO energy (Hartree): 0.0112
HOMO-LUMO gap (Hartree): 0.2843
Electronic spatial extent r2 (Bohr^2): 1824.9108
Zero-point vibrational energy (Hartree): 0.178754
Internal energy at 0 K (Hartree): -461.391498
Internal energy at 298.15 K (Hartree): -461.380639
Enthalpy at 298.15 K (Hartree): -461.379695
Free energy at 298.15 K (Hartree): -461.428501
Heat capacity at 298.15 K (cal/mol K): 38.666
Atomization energy at 0 K (kcal/mol): -1953.9707821771
Atomization energy at 298.15 K (kcal/mol): -1965.8200346241
Atomization enthalpy at 298.15 K (kcal/mol): -1977.674934652
Atomization free energy at 298.15 K (kcal/mol): -1814.0525904111