Molecule SMILES: CCCCC(CC)C=O
Rotational constants A, B, C (GHz): 2.97371, 0.66053, 0.56929
Dipole moment mu (Debye): 2.6712
Isotropic polarizability alpha (Bohr^3): 90.75
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): -0.0181
HOMO-LUMO gap (Hartree): 0.2265
Electronic spatial extent r2 (Bohr^2): 2067.5255
Zero-point vibrational energy (Hartree): 0.225788
Internal energy at 0 K (Hartree): -389.518341
Internal energy at 298.15 K (Hartree): -389.506523
Enthalpy at 298.15 K (Hartree): -389.505579
Free energy at 298.15 K (Hartree): -389.557076
Heat capacity at 298.15 K (cal/mol K): 41.026
Atomization energy at 0 K (kcal/mol): -2306.2323719621
Atomization energy at 298.15 K (kcal/mol): -2321.0353092721
Atomization enthalpy at 298.15 K (kcal/mol): -2335.26219332
Atomization free energy at 298.15 K (kcal/mol): -2141.1711495841