Molecule SMILES: COC1(C)CCC2CC12
Rotational constants A, B, C (GHz): 2.73009, 1.32753, 1.23558
Dipole moment mu (Debye): 1.1217
Isotropic polarizability alpha (Bohr^3): 84.74
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0833
HOMO-LUMO gap (Hartree): 0.3251
Electronic spatial extent r2 (Bohr^2): 1180.193
Zero-point vibrational energy (Hartree): 0.206008
Internal energy at 0 K (Hartree): -388.286687
Internal energy at 298.15 K (Hartree): -388.27756
Enthalpy at 298.15 K (Hartree): -388.276616
Free energy at 298.15 K (Hartree): -388.320026
Heat capacity at 298.15 K (cal/mol K): 35.871
Atomization energy at 0 K (kcal/mol): -2161.21002199
Atomization energy at 298.15 K (kcal/mol): -2175.9244805311
Atomization enthalpy at 298.15 K (kcal/mol): -2188.965372569
Atomization free energy at 298.15 K (kcal/mol): -2006.1337228201