Molecule SMILES: C1OC23CC4CC2C4C13
Rotational constants A, B, C (GHz): 3.60473, 1.71141, 1.62078
Dipole moment mu (Debye): 1.6585
Isotropic polarizability alpha (Bohr^3): 78.0
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.0799
HOMO-LUMO gap (Hartree): 0.3169
Electronic spatial extent r2 (Bohr^2): 905.7274
Zero-point vibrational energy (Hartree): 0.162538
Internal energy at 0 K (Hartree): -385.801827
Internal energy at 298.15 K (Hartree): -385.795765
Enthalpy at 298.15 K (Hartree): -385.79482
Free energy at 298.15 K (Hartree): -385.831774
Heat capacity at 298.15 K (cal/mol K): 26.902
Atomization energy at 0 K (kcal/mol): -1857.6412480781
Atomization energy at 298.15 K (kcal/mol): -1870.724810728
Atomization enthalpy at 298.15 K (kcal/mol): -1881.393091237
Atomization free energy at 298.15 K (kcal/mol): -1727.1783619241