Molecule SMILES: CCC1C=CC2CCC12
Rotational constants A, B, C (GHz): 3.2875, 1.18064, 0.98302
Dipole moment mu (Debye): 0.1994
Isotropic polarizability alpha (Bohr^3): 90.83
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0251
HOMO-LUMO gap (Hartree): 0.257
Electronic spatial extent r2 (Bohr^2): 1312.4782
Zero-point vibrational energy (Hartree): 0.207613
Internal energy at 0 K (Hartree): -351.161823
Internal energy at 298.15 K (Hartree): -351.153225
Enthalpy at 298.15 K (Hartree): -351.15228
Free energy at 298.15 K (Hartree): -351.195062
Heat capacity at 298.15 K (cal/mol K): 33.849
Atomization energy at 0 K (kcal/mol): -2219.5325909771
Atomization energy at 298.15 K (kcal/mol): -2234.5796292881
Atomization enthalpy at 298.15 K (kcal/mol): -2247.619893817
Atomization free energy at 298.15 K (kcal/mol): -2064.6495645791