Molecule SMILES: CCCCCC(O)C=O
Rotational constants A, B, C (GHz): 5.76515, 0.48399, 0.46518
Dipole moment mu (Debye): 2.2147
Isotropic polarizability alpha (Bohr^3): 84.83
HOMO energy (Hartree): -0.2716
LUMO energy (Hartree): -0.0362
HOMO-LUMO gap (Hartree): 0.2354
Electronic spatial extent r2 (Bohr^2): 2383.0635
Zero-point vibrational energy (Hartree): 0.202874
Internal energy at 0 K (Hartree): -425.447633
Internal energy at 298.15 K (Hartree): -425.436521
Enthalpy at 298.15 K (Hartree): -425.435577
Free energy at 298.15 K (Hartree): -425.485183
Heat capacity at 298.15 K (cal/mol K): 39.037
Atomization energy at 0 K (kcal/mol): -2125.5292327411
Atomization energy at 298.15 K (kcal/mol): -2138.9974584081
Atomization enthalpy at 298.15 K (kcal/mol): -2152.0383504461
Atomization free energy at 298.15 K (kcal/mol): -1972.8393502981