Molecule SMILES: CC1C2CC=CCC12C
Rotational constants A, B, C (GHz): 2.09761, 1.60801, 1.38157
Dipole moment mu (Debye): 0.1264
Isotropic polarizability alpha (Bohr^3): 90.4
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): 0.0355
HOMO-LUMO gap (Hartree): 0.2677
Electronic spatial extent r2 (Bohr^2): 1133.7309
Zero-point vibrational energy (Hartree): 0.206813
Internal energy at 0 K (Hartree): -351.168624
Internal energy at 298.15 K (Hartree): -351.159647
Enthalpy at 298.15 K (Hartree): -351.158702
Free energy at 298.15 K (Hartree): -351.201579
Heat capacity at 298.15 K (cal/mol K): 35.53
Atomization energy at 0 K (kcal/mol): -2223.8002796861
Atomization energy at 298.15 K (kcal/mol): -2238.6094920861
Atomization enthalpy at 298.15 K (kcal/mol): -2251.649756615
Atomization free energy at 298.15 K (kcal/mol): -2068.739040732