Molecule SMILES: CCC1C2CC=CCC12
Rotational constants A, B, C (GHz): 2.42108, 1.31302, 1.21468
Dipole moment mu (Debye): 0.1909
Isotropic polarizability alpha (Bohr^3): 89.93
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): 0.0357
HOMO-LUMO gap (Hartree): 0.2681
Electronic spatial extent r2 (Bohr^2): 1219.0996
Zero-point vibrational energy (Hartree): 0.207793
Internal energy at 0 K (Hartree): -351.163855
Internal energy at 298.15 K (Hartree): -351.155053
Enthalpy at 298.15 K (Hartree): -351.154109
Free energy at 298.15 K (Hartree): -351.197348
Heat capacity at 298.15 K (cal/mol K): 34.344
Atomization energy at 0 K (kcal/mol): -2220.8076892651
Atomization energy at 298.15 K (kcal/mol): -2235.7267157401
Atomization enthalpy at 298.15 K (kcal/mol): -2248.767607778
Atomization free energy at 298.15 K (kcal/mol): -2066.084050153