Molecule SMILES: CC1C(C)C11CC(O)C1
Rotational constants A, B, C (GHz): 2.89823, 1.00285, 0.92828
Dipole moment mu (Debye): 1.5244
Isotropic polarizability alpha (Bohr^3): 86.55
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.0772
HOMO-LUMO gap (Hartree): 0.3287
Electronic spatial extent r2 (Bohr^2): 1411.9821
Zero-point vibrational energy (Hartree): 0.204132
Internal energy at 0 K (Hartree): -388.27058
Internal energy at 298.15 K (Hartree): -388.260524
Enthalpy at 298.15 K (Hartree): -388.25958
Free energy at 298.15 K (Hartree): -388.305315
Heat capacity at 298.15 K (cal/mol K): 38.077
Atomization energy at 0 K (kcal/mol): -2151.1027345271
Atomization energy at 298.15 K (kcal/mol): -2165.2342372071
Atomization enthalpy at 298.15 K (kcal/mol): -2178.275129245
Atomization free energy at 298.15 K (kcal/mol): -1996.9024379211