Molecule SMILES: C1OC23CCC4C2CC134
Rotational constants A, B, C (GHz): 2.79449, 2.15306, 1.64551
Dipole moment mu (Debye): 1.7947
Isotropic polarizability alpha (Bohr^3): 78.66
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.0577
HOMO-LUMO gap (Hartree): 0.2888
Electronic spatial extent r2 (Bohr^2): 885.5973
Zero-point vibrational energy (Hartree): 0.161569
Internal energy at 0 K (Hartree): -385.77073
Internal energy at 298.15 K (Hartree): -385.76433
Enthalpy at 298.15 K (Hartree): -385.763386
Free energy at 298.15 K (Hartree): -385.800971
Heat capacity at 298.15 K (cal/mol K): 27.771
Atomization energy at 0 K (kcal/mol): -1838.1276007051
Atomization energy at 298.15 K (kcal/mol): -1850.9990653131
Atomization enthalpy at 298.15 K (kcal/mol): -1861.667973331
Atomization free energy at 298.15 K (kcal/mol): -1707.8492021971