Molecule SMILES: CCC(C)(CC)C=O
Rotational constants A, B, C (GHz): 2.61861, 1.52512, 1.26439
Dipole moment mu (Debye): 2.471
Isotropic polarizability alpha (Bohr^3): 78.1
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): -0.0215
HOMO-LUMO gap (Hartree): 0.2229
Electronic spatial extent r2 (Bohr^2): 1120.2177
Zero-point vibrational energy (Hartree): 0.197078
Internal energy at 0 K (Hartree): -350.226869
Internal energy at 298.15 K (Hartree): -350.216509
Enthalpy at 298.15 K (Hartree): -350.215565
Free energy at 298.15 K (Hartree): -350.262009
Heat capacity at 298.15 K (cal/mol K): 37.154
Atomization energy at 0 K (kcal/mol): -2027.5217395761
Atomization energy at 298.15 K (kcal/mol): -2040.573299267
Atomization enthalpy at 298.15 K (kcal/mol): -2053.021822809
Atomization free energy at 298.15 K (kcal/mol): -1882.70270252