Molecule SMILES: C1C2CC3=C(CCC3)C12
Rotational constants A, B, C (GHz): 3.4765, 1.41644, 1.11641
Dipole moment mu (Debye): 0.0669
Isotropic polarizability alpha (Bohr^3): 88.13
HOMO energy (Hartree): -0.2065
LUMO energy (Hartree): 0.0348
HOMO-LUMO gap (Hartree): 0.2412
Electronic spatial extent r2 (Bohr^2): 1147.189
Zero-point vibrational energy (Hartree): 0.18615
Internal energy at 0 K (Hartree): -349.972741
Internal energy at 298.15 K (Hartree): -349.965353
Enthalpy at 298.15 K (Hartree): -349.964409
Free energy at 298.15 K (Hartree): -350.004434
Heat capacity at 298.15 K (cal/mol K): 30.227
Atomization energy at 0 K (kcal/mol): -2101.224554153
Atomization energy at 298.15 K (kcal/mol): -2115.2537728661
Atomization enthalpy at 298.15 K (kcal/mol): -2127.108672894
Atomization free energy at 298.15 K (kcal/mol): -1958.7423606131