Molecule SMILES: CCCCC1OC1C
Rotational constants A, B, C (GHz): 5.59553, 0.76324, 0.72777
Dipole moment mu (Debye): 1.7228
Isotropic polarizability alpha (Bohr^3): 79.75
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): 0.0926
HOMO-LUMO gap (Hartree): 0.349
Electronic spatial extent r2 (Bohr^2): 1656.1647
Zero-point vibrational energy (Hartree): 0.198528
Internal energy at 0 K (Hartree): -350.199923
Internal energy at 298.15 K (Hartree): -350.190089
Enthalpy at 298.15 K (Hartree): -350.189144
Free energy at 298.15 K (Hartree): -350.235336
Heat capacity at 298.15 K (cal/mol K): 34.991
Atomization energy at 0 K (kcal/mol): -2010.6128820621
Atomization energy at 298.15 K (kcal/mol): -2023.9945114871
Atomization enthalpy at 298.15 K (kcal/mol): -2036.44240752
Atomization free energy at 298.15 K (kcal/mol): -1865.9651549631