Molecule SMILES: CC12C=CC3CC1CC23
Rotational constants A, B, C (GHz): 2.50752, 2.19798, 1.57148
Dipole moment mu (Debye): 0.1621
Isotropic polarizability alpha (Bohr^3): 85.83
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): 0.0203
HOMO-LUMO gap (Hartree): 0.2468
Electronic spatial extent r2 (Bohr^2): 943.4606
Zero-point vibrational energy (Hartree): 0.185935
Internal energy at 0 K (Hartree): -349.950343
Internal energy at 298.15 K (Hartree): -349.943437
Enthalpy at 298.15 K (Hartree): -349.942493
Free energy at 298.15 K (Hartree): -349.98095
Heat capacity at 298.15 K (cal/mol K): 30.177
Atomization energy at 0 K (kcal/mol): -2087.169607571
Atomization energy at 298.15 K (kcal/mol): -2101.5012856221
Atomization enthalpy at 298.15 K (kcal/mol): -2113.35618565
Atomization free energy at 298.15 K (kcal/mol): -1944.0059392571