Molecule SMILES: CCC(CC(C)O)C=O
Rotational constants A, B, C (GHz): 2.66752, 0.91976, 0.72601
Dipole moment mu (Debye): 3.2147
Isotropic polarizability alpha (Bohr^3): 83.66
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): -0.0011
HOMO-LUMO gap (Hartree): 0.2314
Electronic spatial extent r2 (Bohr^2): 1635.9399
Zero-point vibrational energy (Hartree): 0.2019
Internal energy at 0 K (Hartree): -425.446122
Internal energy at 298.15 K (Hartree): -425.434712
Enthalpy at 298.15 K (Hartree): -425.433768
Free energy at 298.15 K (Hartree): -425.483405
Heat capacity at 298.15 K (cal/mol K): 40.441
Atomization energy at 0 K (kcal/mol): -2124.5810666421
Atomization energy at 298.15 K (kcal/mol): -2137.8622946271
Atomization enthalpy at 298.15 K (kcal/mol): -2150.903186665
Atomization free energy at 298.15 K (kcal/mol): -1971.7236392961