Molecule SMILES: CC1CC2CC=CC12
Rotational constants A, B, C (GHz): 3.62529, 1.90885, 1.5391
Dipole moment mu (Debye): 0.1574
Isotropic polarizability alpha (Bohr^3): 79.44
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.0267
HOMO-LUMO gap (Hartree): 0.2595
Electronic spatial extent r2 (Bohr^2): 911.1883
Zero-point vibrational energy (Hartree): 0.179259
Internal energy at 0 K (Hartree): -311.877633
Internal energy at 298.15 K (Hartree): -311.870483
Enthalpy at 298.15 K (Hartree): -311.869539
Free energy at 298.15 K (Hartree): -311.908744
Heat capacity at 298.15 K (cal/mol K): 28.771
Atomization energy at 0 K (kcal/mol): -1945.391479129
Atomization energy at 298.15 K (kcal/mol): -1958.680864731
Atomization enthalpy at 298.15 K (kcal/mol): -1969.943396263
Atomization free energy at 298.15 K (kcal/mol): -1811.6711937561