Molecule SMILES: OCC1CCC11CC1
Rotational constants A, B, C (GHz): 3.34902, 1.51018, 1.187
Dipole moment mu (Debye): 1.2465
Isotropic polarizability alpha (Bohr^3): 75.19
HOMO energy (Hartree): -0.2602
LUMO energy (Hartree): 0.0763
HOMO-LUMO gap (Hartree): 0.3365
Electronic spatial extent r2 (Bohr^2): 1068.1005
Zero-point vibrational energy (Hartree): 0.176779
Internal energy at 0 K (Hartree): -348.972548
Internal energy at 298.15 K (Hartree): -348.964099
Enthalpy at 298.15 K (Hartree): -348.963155
Free energy at 298.15 K (Hartree): -349.005738
Heat capacity at 298.15 K (cal/mol K): 31.735
Atomization energy at 0 K (kcal/mol): -1868.2756431011
Atomization energy at 298.15 K (kcal/mol): -1880.749267003
Atomization enthalpy at 298.15 K (kcal/mol): -1892.011798535
Atomization free energy at 298.15 K (kcal/mol): -1735.603925267