Molecule SMILES: C1C2CC=CC3CCC123
Rotational constants A, B, C (GHz): 2.49979, 1.85702, 1.29596
Dipole moment mu (Debye): 0.207
Isotropic polarizability alpha (Bohr^3): 87.83
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.0313
HOMO-LUMO gap (Hartree): 0.2648
Electronic spatial extent r2 (Bohr^2): 1051.2045
Zero-point vibrational energy (Hartree): 0.185331
Internal energy at 0 K (Hartree): -349.94852
Internal energy at 298.15 K (Hartree): -349.941053
Enthalpy at 298.15 K (Hartree): -349.940109
Free energy at 298.15 K (Hartree): -349.9802
Heat capacity at 298.15 K (cal/mol K): 30.861
Atomization energy at 0 K (kcal/mol): -2086.025658664
Atomization energy at 298.15 K (kcal/mol): -2100.0053041661
Atomization enthalpy at 298.15 K (kcal/mol): -2111.860204194
Atomization free energy at 298.15 K (kcal/mol): -1943.5353075071