Molecule SMILES: CC(C)CC(=O)C(C)O
Rotational constants A, B, C (GHz): 3.0659, 0.8297, 0.72308
Dipole moment mu (Debye): 2.8167
Isotropic polarizability alpha (Bohr^3): 82.7
HOMO energy (Hartree): -0.2603
LUMO energy (Hartree): -0.0244
HOMO-LUMO gap (Hartree): 0.2359
Electronic spatial extent r2 (Bohr^2): 1675.3138
Zero-point vibrational energy (Hartree): 0.202158
Internal energy at 0 K (Hartree): -425.460986
Internal energy at 298.15 K (Hartree): -425.449842
Enthalpy at 298.15 K (Hartree): -425.448898
Free energy at 298.15 K (Hartree): -425.497882
Heat capacity at 298.15 K (cal/mol K): 40.41
Atomization energy at 0 K (kcal/mol): -2133.9083604181
Atomization energy at 298.15 K (kcal/mol): -2147.3565057971
Atomization enthalpy at 298.15 K (kcal/mol): -2160.397397835
Atomization free energy at 298.15 K (kcal/mol): -1980.8080870891