Molecule SMILES: OC1CC11CCCCO1
Rotational constants A, B, C (GHz): 3.23538, 1.22623, 1.04818
Dipole moment mu (Debye): 1.6309
Isotropic polarizability alpha (Bohr^3): 78.83
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): 0.0804
HOMO-LUMO gap (Hartree): 0.3155
Electronic spatial extent r2 (Bohr^2): 1214.8033
Zero-point vibrational energy (Hartree): 0.183511
Internal energy at 0 K (Hartree): -424.218816
Internal energy at 298.15 K (Hartree): -424.210406
Enthalpy at 298.15 K (Hartree): -424.209462
Free energy at 298.15 K (Hartree): -424.251397
Heat capacity at 298.15 K (cal/mol K): 33.622
Atomization energy at 0 K (kcal/mol): -1982.2871258021
Atomization energy at 298.15 K (kcal/mol): -1995.6737752991
Atomization enthalpy at 298.15 K (kcal/mol): -2007.528675327
Atomization free energy at 298.15 K (kcal/mol): -1839.8501129101