Molecule SMILES: CC1(CO)CCCCO1
Rotational constants A, B, C (GHz): 2.81206, 1.217, 1.09114
Dipole moment mu (Debye): 2.5221
Isotropic polarizability alpha (Bohr^3): 81.08
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): 0.0751
HOMO-LUMO gap (Hartree): 0.3263
Electronic spatial extent r2 (Bohr^2): 1244.5056
Zero-point vibrational energy (Hartree): 0.206826
Internal energy at 0 K (Hartree): -425.44262
Internal energy at 298.15 K (Hartree): -425.433454
Enthalpy at 298.15 K (Hartree): -425.43251
Free energy at 298.15 K (Hartree): -425.475843
Heat capacity at 298.15 K (cal/mol K): 36.339
Atomization energy at 0 K (kcal/mol): -2122.383530124
Atomization energy at 298.15 K (kcal/mol): -2137.072888305
Atomization enthalpy at 298.15 K (kcal/mol): -2150.113780343
Atomization free energy at 298.15 K (kcal/mol): -1966.978416238