Molecule SMILES: CCCC1CCCO1
Rotational constants A, B, C (GHz): 5.36447, 1.00087, 0.90072
Dipole moment mu (Debye): 1.4664
Isotropic polarizability alpha (Bohr^3): 78.96
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0872
HOMO-LUMO gap (Hartree): 0.3246
Electronic spatial extent r2 (Bohr^2): 1371.0478
Zero-point vibrational energy (Hartree): 0.201001
Internal energy at 0 K (Hartree): -350.224637
Internal energy at 298.15 K (Hartree): -350.215667
Enthalpy at 298.15 K (Hartree): -350.214723
Free energy at 298.15 K (Hartree): -350.259248
Heat capacity at 298.15 K (cal/mol K): 32.46
Atomization energy at 0 K (kcal/mol): -2026.121139488
Atomization energy at 298.15 K (kcal/mol): -2040.0449366891
Atomization enthalpy at 298.15 K (kcal/mol): -2052.493460231
Atomization free energy at 298.15 K (kcal/mol): -1880.9701501711