Molecule SMILES: COC12CC3C1C(C)C23
Rotational constants A, B, C (GHz): 2.32492, 1.77082, 1.20373
Dipole moment mu (Debye): 1.0789
Isotropic polarizability alpha (Bohr^3): 83.28
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0957
HOMO-LUMO gap (Hartree): 0.3388
Electronic spatial extent r2 (Bohr^2): 1114.5945
Zero-point vibrational energy (Hartree): 0.181822
Internal energy at 0 K (Hartree): -387.011445
Internal energy at 298.15 K (Hartree): -387.002902
Enthalpy at 298.15 K (Hartree): -387.001957
Free energy at 298.15 K (Hartree): -387.044446
Heat capacity at 298.15 K (cal/mol K): 33.172
Atomization energy at 0 K (kcal/mol): -1988.835809726
Atomization energy at 298.15 K (kcal/mol): -2002.139628035
Atomization enthalpy at 298.15 K (kcal/mol): -2013.993900554
Atomization free energy at 298.15 K (kcal/mol): -1846.9183742861