Molecule SMILES: OCC1CC2C3CC3C12
Rotational constants A, B, C (GHz): 3.27648, 1.20372, 1.10057
Dipole moment mu (Debye): 1.3146
Isotropic polarizability alpha (Bohr^3): 81.2
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): 0.076
HOMO-LUMO gap (Hartree): 0.3085
Electronic spatial extent r2 (Bohr^2): 1190.2271
Zero-point vibrational energy (Hartree): 0.183706
Internal energy at 0 K (Hartree): -387.023239
Internal energy at 298.15 K (Hartree): -387.0151
Enthalpy at 298.15 K (Hartree): -387.014156
Free energy at 298.15 K (Hartree): -387.055982
Heat capacity at 298.15 K (cal/mol K): 32.434
Atomization energy at 0 K (kcal/mol): -1996.236650872
Atomization energy at 298.15 K (kcal/mol): -2009.7939828171
Atomization enthalpy at 298.15 K (kcal/mol): -2021.648882845
Atomization free energy at 298.15 K (kcal/mol): -1854.15731811