Molecule SMILES: CC12C3C1C1(C)C3C21O
Rotational constants A, B, C (GHz): 2.57606, 1.67545, 1.3456
Dipole moment mu (Debye): 1.4166
Isotropic polarizability alpha (Bohr^3): 79.72
HOMO energy (Hartree): -0.2078
LUMO energy (Hartree): 0.0683
HOMO-LUMO gap (Hartree): 0.2761
Electronic spatial extent r2 (Bohr^2): 1047.2539
Zero-point vibrational energy (Hartree): 0.156767
Internal energy at 0 K (Hartree): -385.786598
Internal energy at 298.15 K (Hartree): -385.777942
Enthalpy at 298.15 K (Hartree): -385.776998
Free energy at 298.15 K (Hartree): -385.819176
Heat capacity at 298.15 K (cal/mol K): 33.763
Atomization energy at 0 K (kcal/mol): -1848.0849135171
Atomization energy at 298.15 K (kcal/mol): -1859.5407178211
Atomization enthalpy at 298.15 K (kcal/mol): -1870.209625839
Atomization free energy at 298.15 K (kcal/mol): -1719.2730035421