Molecule SMILES: CCCC1CCCCO1
Rotational constants A, B, C (GHz): 3.87354, 0.81168, 0.70987
Dipole moment mu (Debye): 1.1784
Isotropic polarizability alpha (Bohr^3): 90.05
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0895
HOMO-LUMO gap (Hartree): 0.331
Electronic spatial extent r2 (Bohr^2): 1713.3517
Zero-point vibrational energy (Hartree): 0.23028
Internal energy at 0 K (Hartree): -389.518472
Internal energy at 298.15 K (Hartree): -389.508787
Enthalpy at 298.15 K (Hartree): -389.507843
Free energy at 298.15 K (Hartree): -389.553314
Heat capacity at 298.15 K (cal/mol K): 36.9
Atomization energy at 0 K (kcal/mol): -2306.314575641
Atomization energy at 298.15 K (kcal/mol): -2322.4559896481
Atomization enthalpy at 298.15 K (kcal/mol): -2336.682873696
Atomization free energy at 298.15 K (kcal/mol): -2138.8104607261