Molecule SMILES: CCC1C2C(C)CC12C
Rotational constants A, B, C (GHz): 1.87496, 1.4566, 0.99763
Dipole moment mu (Debye): 0.2238
Isotropic polarizability alpha (Bohr^3): 93.6
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.0854
HOMO-LUMO gap (Hartree): 0.3222
Electronic spatial extent r2 (Bohr^2): 1369.5699
Zero-point vibrational energy (Hartree): 0.228135
Internal energy at 0 K (Hartree): -352.340786
Internal energy at 298.15 K (Hartree): -352.33056
Enthalpy at 298.15 K (Hartree): -352.329616
Free energy at 298.15 K (Hartree): -352.37555
Heat capacity at 298.15 K (cal/mol K): 39.076
Atomization energy at 0 K (kcal/mol): -2331.49086423
Atomization energy at 298.15 K (kcal/mol): -2347.2934233771
Atomization enthalpy at 298.15 K (kcal/mol): -2361.520307425
Atomization free energy at 298.15 K (kcal/mol): -2164.193827285