Molecule SMILES: C1OC1C1C2CCCC12
Rotational constants A, B, C (GHz): 3.15436, 1.11975, 1.09571
Dipole moment mu (Debye): 2.0056
Isotropic polarizability alpha (Bohr^3): 82.23
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): 0.0774
HOMO-LUMO gap (Hartree): 0.33
Electronic spatial extent r2 (Bohr^2): 1237.8074
Zero-point vibrational energy (Hartree): 0.184564
Internal energy at 0 K (Hartree): -387.064914
Internal energy at 298.15 K (Hartree): -387.056764
Enthalpy at 298.15 K (Hartree): -387.05582
Free energy at 298.15 K (Hartree): -387.098524
Heat capacity at 298.15 K (cal/mol K): 31.326
Atomization energy at 0 K (kcal/mol): -2022.388088447
Atomization energy at 298.15 K (kcal/mol): -2035.938517793
Atomization enthalpy at 298.15 K (kcal/mol): -2047.793417821
Atomization free energy at 298.15 K (kcal/mol): -1880.8528059881