Molecule SMILES: CC(C)C(C)CCC=O
Rotational constants A, B, C (GHz): 3.29475, 0.66377, 0.57837
Dipole moment mu (Debye): 2.8922
Isotropic polarizability alpha (Bohr^3): 90.87
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): -0.0186
HOMO-LUMO gap (Hartree): 0.2291
Electronic spatial extent r2 (Bohr^2): 1969.5126
Zero-point vibrational energy (Hartree): 0.22551
Internal energy at 0 K (Hartree): -389.513478
Internal energy at 298.15 K (Hartree): -389.501757
Enthalpy at 298.15 K (Hartree): -389.500813
Free energy at 298.15 K (Hartree): -389.552
Heat capacity at 298.15 K (cal/mol K): 41.49
Atomization energy at 0 K (kcal/mol): -2303.1807956951
Atomization energy at 298.15 K (kcal/mol): -2318.0446013781
Atomization enthalpy at 298.15 K (kcal/mol): -2332.271485426
Atomization free energy at 298.15 K (kcal/mol): -2137.9859139001