Molecule SMILES: C1CC1C12CC1C=CC2
Rotational constants A, B, C (GHz): 3.33596, 1.274, 1.13708
Dipole moment mu (Debye): 0.1972
Isotropic polarizability alpha (Bohr^3): 86.94
HOMO energy (Hartree): -0.222
LUMO energy (Hartree): 0.0244
HOMO-LUMO gap (Hartree): 0.2463
Electronic spatial extent r2 (Bohr^2): 1171.0779
Zero-point vibrational energy (Hartree): 0.184181
Internal energy at 0 K (Hartree): -349.937915
Internal energy at 298.15 K (Hartree): -349.93007
Enthalpy at 298.15 K (Hartree): -349.929126
Free energy at 298.15 K (Hartree): -349.970287
Heat capacity at 298.15 K (cal/mol K): 31.959
Atomization energy at 0 K (kcal/mol): -2079.370925719
Atomization energy at 298.15 K (kcal/mol): -2093.1133728191
Atomization enthalpy at 298.15 K (kcal/mol): -2104.968272847
Atomization free energy at 298.15 K (kcal/mol): -1937.31481079