Molecule SMILES: C1CC12CC=CCC=C2
Rotational constants A, B, C (GHz): 2.94774, 1.40866, 1.09129
Dipole moment mu (Debye): 0.1829
Isotropic polarizability alpha (Bohr^3): 90.56
HOMO energy (Hartree): -0.2207
LUMO energy (Hartree): 0.0207
HOMO-LUMO gap (Hartree): 0.2413
Electronic spatial extent r2 (Bohr^2): 1177.7238
Zero-point vibrational energy (Hartree): 0.184296
Internal energy at 0 K (Hartree): -349.95024
Internal energy at 298.15 K (Hartree): -349.94207
Enthalpy at 298.15 K (Hartree): -349.941126
Free energy at 298.15 K (Hartree): -349.983066
Heat capacity at 298.15 K (cal/mol K): 32.668
Atomization energy at 0 K (kcal/mol): -2087.1049741441
Atomization energy at 298.15 K (kcal/mol): -2100.6434808191
Atomization enthalpy at 298.15 K (kcal/mol): -2112.498380847
Atomization free energy at 298.15 K (kcal/mol): -1945.3337483011