Molecule SMILES: C1CC2(O1)C1CC2CC1
Rotational constants A, B, C (GHz): 3.21383, 1.53821, 1.36658
Dipole moment mu (Debye): 1.5041
Isotropic polarizability alpha (Bohr^3): 81.51
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0879
HOMO-LUMO gap (Hartree): 0.3225
Electronic spatial extent r2 (Bohr^2): 1039.36
Zero-point vibrational energy (Hartree): 0.185446
Internal energy at 0 K (Hartree): -387.069964
Internal energy at 298.15 K (Hartree): -387.062594
Enthalpy at 298.15 K (Hartree): -387.06165
Free energy at 298.15 K (Hartree): -387.101704
Heat capacity at 298.15 K (cal/mol K): 30.064
Atomization energy at 0 K (kcal/mol): -2025.5570088971
Atomization energy at 298.15 K (kcal/mol): -2039.596895263
Atomization enthalpy at 298.15 K (kcal/mol): -2051.451795291
Atomization free energy at 298.15 K (kcal/mol): -1882.848284608