Molecule SMILES: COC1C(C)C11CCC1
Rotational constants A, B, C (GHz): 1.99739, 1.45021, 1.06759
Dipole moment mu (Debye): 0.9959
Isotropic polarizability alpha (Bohr^3): 86.9
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): 0.0767
HOMO-LUMO gap (Hartree): 0.3062
Electronic spatial extent r2 (Bohr^2): 1283.2164
Zero-point vibrational energy (Hartree): 0.204301
Internal energy at 0 K (Hartree): -388.255795
Internal energy at 298.15 K (Hartree): -388.245761
Enthalpy at 298.15 K (Hartree): -388.244817
Free energy at 298.15 K (Hartree): -388.290868
Heat capacity at 298.15 K (cal/mol K): 36.847
Atomization energy at 0 K (kcal/mol): -2141.825013962
Atomization energy at 298.15 K (kcal/mol): -2155.9703218401
Atomization enthalpy at 298.15 K (kcal/mol): -2169.011213878
Atomization free energy at 298.15 K (kcal/mol): -1987.836815398