Molecule SMILES: C1C2CC3(OC4CC34)C12
Rotational constants A, B, C (GHz): 4.0659, 1.31056, 1.28949
Dipole moment mu (Debye): 1.4038
Isotropic polarizability alpha (Bohr^3): 78.74
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): 0.0794
HOMO-LUMO gap (Hartree): 0.3103
Electronic spatial extent r2 (Bohr^2): 1058.4216
Zero-point vibrational energy (Hartree): 0.159786
Internal energy at 0 K (Hartree): -385.815015
Internal energy at 298.15 K (Hartree): -385.807832
Enthalpy at 298.15 K (Hartree): -385.806888
Free energy at 298.15 K (Hartree): -385.846441
Heat capacity at 298.15 K (cal/mol K): 29.592
Atomization energy at 0 K (kcal/mol): -1865.9168367701
Atomization energy at 298.15 K (kcal/mol): -1878.2969618311
Atomization enthalpy at 298.15 K (kcal/mol): -1888.965869849
Atomization free energy at 298.15 K (kcal/mol): -1736.3820364271