Molecule SMILES: COC(C)C1CC2CC12
Rotational constants A, B, C (GHz): 2.71477, 1.2323, 1.00106
Dipole moment mu (Debye): 1.1293
Isotropic polarizability alpha (Bohr^3): 85.65
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0825
HOMO-LUMO gap (Hartree): 0.3217
Electronic spatial extent r2 (Bohr^2): 1308.2794
Zero-point vibrational energy (Hartree): 0.204973
Internal energy at 0 K (Hartree): -388.251303
Internal energy at 298.15 K (Hartree): -388.241645
Enthalpy at 298.15 K (Hartree): -388.2407
Free energy at 298.15 K (Hartree): -388.286182
Heat capacity at 298.15 K (cal/mol K): 36.178
Atomization energy at 0 K (kcal/mol): -2139.0062435341
Atomization energy at 298.15 K (kcal/mol): -2153.387494796
Atomization enthalpy at 298.15 K (kcal/mol): -2166.427759325
Atomization free energy at 298.15 K (kcal/mol): -1984.896308224