Molecule SMILES: COC1C2CC(C)C12
Rotational constants A, B, C (GHz): 2.94515, 1.90951, 1.46304
Dipole moment mu (Debye): 1.0611
Isotropic polarizability alpha (Bohr^3): 74.94
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0802
HOMO-LUMO gap (Hartree): 0.3173
Electronic spatial extent r2 (Bohr^2): 957.7116
Zero-point vibrational energy (Hartree): 0.17681
Internal energy at 0 K (Hartree): -348.963836
Internal energy at 298.15 K (Hartree): -348.95556
Enthalpy at 298.15 K (Hartree): -348.954616
Free energy at 298.15 K (Hartree): -348.996261
Heat capacity at 298.15 K (cal/mol K): 31.212
Atomization energy at 0 K (kcal/mol): -1862.8087846931
Atomization energy at 298.15 K (kcal/mol): -1875.390967652
Atomization enthalpy at 298.15 K (kcal/mol): -1886.653499184
Atomization free energy at 298.15 K (kcal/mol): -1729.657022474