Molecule SMILES: CC(C)C(C)C(=O)C=O
Rotational constants A, B, C (GHz): 2.36491, 1.07008, 0.95177
Dipole moment mu (Debye): 1.1786
Isotropic polarizability alpha (Bohr^3): 79.5
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): -0.0941
HOMO-LUMO gap (Hartree): 0.1535
Electronic spatial extent r2 (Bohr^2): 1379.499
Zero-point vibrational energy (Hartree): 0.17863
Internal energy at 0 K (Hartree): -424.256279
Internal energy at 298.15 K (Hartree): -424.245461
Enthalpy at 298.15 K (Hartree): -424.244517
Free energy at 298.15 K (Hartree): -424.292703
Heat capacity at 298.15 K (cal/mol K): 38.278
Atomization energy at 0 K (kcal/mol): -2005.7954954691
Atomization energy at 298.15 K (kcal/mol): -2017.6711032941
Atomization enthalpy at 298.15 K (kcal/mol): -2029.526003322
Atomization free energy at 298.15 K (kcal/mol): -1865.7699996641