Molecule SMILES: CC1=CCC2CC=CC12
Rotational constants A, B, C (GHz): 2.79009, 1.57259, 1.13183
Dipole moment mu (Debye): 0.1582
Isotropic polarizability alpha (Bohr^3): 88.9
HOMO energy (Hartree): -0.2239
LUMO energy (Hartree): 0.0233
HOMO-LUMO gap (Hartree): 0.2472
Electronic spatial extent r2 (Bohr^2): 1141.3439
Zero-point vibrational energy (Hartree): 0.184808
Internal energy at 0 K (Hartree): -349.990334
Internal energy at 298.15 K (Hartree): -349.982313
Enthalpy at 298.15 K (Hartree): -349.981368
Free energy at 298.15 K (Hartree): -350.023265
Heat capacity at 298.15 K (cal/mol K): 31.593
Atomization energy at 0 K (kcal/mol): -2112.2643199901
Atomization energy at 298.15 K (kcal/mol): -2125.8963255061
Atomization enthalpy at 298.15 K (kcal/mol): -2137.750598025
Atomization free energy at 298.15 K (kcal/mol): -1970.558982592