Molecule SMILES: CC12CC(C1)C=CC=C2
Rotational constants A, B, C (GHz): 2.79381, 1.70882, 1.27766
Dipole moment mu (Debye): 0.5031
Isotropic polarizability alpha (Bohr^3): 89.26
HOMO energy (Hartree): -0.2066
LUMO energy (Hartree): -0.0261
HOMO-LUMO gap (Hartree): 0.1806
Electronic spatial extent r2 (Bohr^2): 1061.5511
Zero-point vibrational energy (Hartree): 0.185161
Internal energy at 0 K (Hartree): -349.960897
Internal energy at 298.15 K (Hartree): -349.953257
Enthalpy at 298.15 K (Hartree): -349.952313
Free energy at 298.15 K (Hartree): -349.99225
Heat capacity at 298.15 K (cal/mol K): 32.058
Atomization energy at 0 K (kcal/mol): -2093.792337557
Atomization energy at 298.15 K (kcal/mol): -2107.6634240021
Atomization enthalpy at 298.15 K (kcal/mol): -2119.51832403
Atomization free energy at 298.15 K (kcal/mol): -1951.0967909571