Molecule SMILES: CC1C2CC1CC=CC2
Rotational constants A, B, C (GHz): 2.52051, 1.54918, 1.26194
Dipole moment mu (Debye): 0.1507
Isotropic polarizability alpha (Bohr^3): 90.28
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): 0.0372
HOMO-LUMO gap (Hartree): 0.2709
Electronic spatial extent r2 (Bohr^2): 1138.0731
Zero-point vibrational energy (Hartree): 0.208586
Internal energy at 0 K (Hartree): -351.166169
Internal energy at 298.15 K (Hartree): -351.158076
Enthalpy at 298.15 K (Hartree): -351.157132
Free energy at 298.15 K (Hartree): -351.198165
Heat capacity at 298.15 K (cal/mol K): 33.266
Atomization energy at 0 K (kcal/mol): -2222.2597450911
Atomization energy at 298.15 K (kcal/mol): -2237.6236754471
Atomization enthalpy at 298.15 K (kcal/mol): -2250.664567485
Atomization free energy at 298.15 K (kcal/mol): -2066.5967250061