Molecule SMILES: CCCCC(O)C1CO1
Rotational constants A, B, C (GHz): 5.1167, 0.59636, 0.57286
Dipole moment mu (Debye): 1.4847
Isotropic polarizability alpha (Bohr^3): 83.07
HOMO energy (Hartree): -0.2629
LUMO energy (Hartree): 0.0853
HOMO-LUMO gap (Hartree): 0.3482
Electronic spatial extent r2 (Bohr^2): 2025.089
Zero-point vibrational energy (Hartree): 0.204105
Internal energy at 0 K (Hartree): -425.411279
Internal energy at 298.15 K (Hartree): -425.400799
Enthalpy at 298.15 K (Hartree): -425.399855
Free energy at 298.15 K (Hartree): -425.447669
Heat capacity at 298.15 K (cal/mol K): 37.93
Atomization energy at 0 K (kcal/mol): -2102.7167705551
Atomization energy at 298.15 K (kcal/mol): -2116.5815819101
Atomization enthalpy at 298.15 K (kcal/mol): -2129.622473948
Atomization free energy at 298.15 K (kcal/mol): -1949.2989776721