Molecule SMILES: CCCCC1OCC1C
Rotational constants A, B, C (GHz): 3.65168, 0.67863, 0.61159
Dipole moment mu (Debye): 1.6944
Isotropic polarizability alpha (Bohr^3): 90.04
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0858
HOMO-LUMO gap (Hartree): 0.3249
Electronic spatial extent r2 (Bohr^2): 1957.7928
Zero-point vibrational energy (Hartree): 0.227823
Internal energy at 0 K (Hartree): -389.486646
Internal energy at 298.15 K (Hartree): -389.475806
Enthalpy at 298.15 K (Hartree): -389.474862
Free energy at 298.15 K (Hartree): -389.52408
Heat capacity at 298.15 K (cal/mol K): 38.747
Atomization energy at 0 K (kcal/mol): -2286.3434742071
Atomization energy at 298.15 K (kcal/mol): -2301.7601153191
Atomization enthalpy at 298.15 K (kcal/mol): -2315.986999367
Atomization free energy at 298.15 K (kcal/mol): -2120.4658626201