Molecule SMILES: COC(C)C1C2CCC12
Rotational constants A, B, C (GHz): 2.86132, 1.09498, 0.97158
Dipole moment mu (Debye): 0.9039
Isotropic polarizability alpha (Bohr^3): 85.93
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0824
HOMO-LUMO gap (Hartree): 0.3261
Electronic spatial extent r2 (Bohr^2): 1363.1512
Zero-point vibrational energy (Hartree): 0.204967
Internal energy at 0 K (Hartree): -388.250177
Internal energy at 298.15 K (Hartree): -388.240486
Enthalpy at 298.15 K (Hartree): -388.239542
Free energy at 298.15 K (Hartree): -388.285349
Heat capacity at 298.15 K (cal/mol K): 36.133
Atomization energy at 0 K (kcal/mol): -2138.2996684001
Atomization energy at 298.15 K (kcal/mol): -2152.660211865
Atomization enthalpy at 298.15 K (kcal/mol): -2165.701103903
Atomization free energy at 298.15 K (kcal/mol): -1984.3735932271