Molecule SMILES: CC(C)(CCCO)C=O
Rotational constants A, B, C (GHz): 2.75926, 0.74392, 0.6787
Dipole moment mu (Debye): 1.2941
Isotropic polarizability alpha (Bohr^3): 82.75
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): -0.0184
HOMO-LUMO gap (Hartree): 0.2292
Electronic spatial extent r2 (Bohr^2): 1752.5812
Zero-point vibrational energy (Hartree): 0.202025
Internal energy at 0 K (Hartree): -425.438926
Internal energy at 298.15 K (Hartree): -425.427495
Enthalpy at 298.15 K (Hartree): -425.426551
Free energy at 298.15 K (Hartree): -425.476121
Heat capacity at 298.15 K (cal/mol K): 40.571
Atomization energy at 0 K (kcal/mol): -2120.0655118781
Atomization energy at 298.15 K (kcal/mol): -2133.3335621741
Atomization enthalpy at 298.15 K (kcal/mol): -2146.3744542121
Atomization free energy at 298.15 K (kcal/mol): -1967.15286374