Molecule SMILES: CC12CC1CC=CC=C2
Rotational constants A, B, C (GHz): 2.73195, 1.57073, 1.185
Dipole moment mu (Debye): 0.5169
Isotropic polarizability alpha (Bohr^3): 90.89
HOMO energy (Hartree): -0.2041
LUMO energy (Hartree): -0.0194
HOMO-LUMO gap (Hartree): 0.1848
Electronic spatial extent r2 (Bohr^2): 1122.7578
Zero-point vibrational energy (Hartree): 0.184311
Internal energy at 0 K (Hartree): -349.959976
Internal energy at 298.15 K (Hartree): -349.951768
Enthalpy at 298.15 K (Hartree): -349.950824
Free energy at 298.15 K (Hartree): -349.992302
Heat capacity at 298.15 K (cal/mol K): 33.051
Atomization energy at 0 K (kcal/mol): -2093.214401768
Atomization energy at 298.15 K (kcal/mol): -2106.7290631011
Atomization enthalpy at 298.15 K (kcal/mol): -2118.583963129
Atomization free energy at 298.15 K (kcal/mol): -1951.1294214251