Molecule SMILES: CC1C2CCC=CCC12
Rotational constants A, B, C (GHz): 2.70892, 1.36884, 1.0936
Dipole moment mu (Debye): 0.3031
Isotropic polarizability alpha (Bohr^3): 90.59
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.0304
HOMO-LUMO gap (Hartree): 0.2607
Electronic spatial extent r2 (Bohr^2): 1223.0536
Zero-point vibrational energy (Hartree): 0.208264
Internal energy at 0 K (Hartree): -351.156688
Internal energy at 298.15 K (Hartree): -351.148124
Enthalpy at 298.15 K (Hartree): -351.14718
Free energy at 298.15 K (Hartree): -351.18945
Heat capacity at 298.15 K (cal/mol K): 34.293
Atomization energy at 0 K (kcal/mol): -2216.310332262
Atomization energy at 298.15 K (kcal/mol): -2231.3787058791
Atomization enthalpy at 298.15 K (kcal/mol): -2244.419597917
Atomization free energy at 298.15 K (kcal/mol): -2061.1279840711