Molecule SMILES: CC1CC(C2CC2)C1C
Rotational constants A, B, C (GHz): 3.40977, 0.96076, 0.83459
Dipole moment mu (Debye): 0.0822
Isotropic polarizability alpha (Bohr^3): 93.3
HOMO energy (Hartree): -0.2598
LUMO energy (Hartree): 0.0808
HOMO-LUMO gap (Hartree): 0.3406
Electronic spatial extent r2 (Bohr^2): 1514.2982
Zero-point vibrational energy (Hartree): 0.228997
Internal energy at 0 K (Hartree): -352.34066
Internal energy at 298.15 K (Hartree): -352.33084
Enthalpy at 298.15 K (Hartree): -352.329895
Free energy at 298.15 K (Hartree): -352.375276
Heat capacity at 298.15 K (cal/mol K): 38.016
Atomization energy at 0 K (kcal/mol): -2331.4117980961
Atomization energy at 298.15 K (kcal/mol): -2347.4691258971
Atomization enthalpy at 298.15 K (kcal/mol): -2361.695382436
Atomization free energy at 298.15 K (kcal/mol): -2164.021889819