Molecule SMILES: C1CCc2c(non2)C1
Rotational constants A, B, C (GHz): 3.36782, 1.5393, 1.10381
Dipole moment mu (Debye): 4.4635
Isotropic polarizability alpha (Bohr^3): 72.85
HOMO energy (Hartree): -0.2869
LUMO energy (Hartree): -0.0378
HOMO-LUMO gap (Hartree): 0.2492
Electronic spatial extent r2 (Bohr^2): 1062.2149
Zero-point vibrational energy (Hartree): 0.139229
Internal energy at 0 K (Hartree): -417.999508
Internal energy at 298.15 K (Hartree): -417.992689
Enthalpy at 298.15 K (Hartree): -417.991745
Free energy at 298.15 K (Hartree): -418.030801
Heat capacity at 298.15 K (cal/mol K): 27.014
Atomization energy at 0 K (kcal/mol): -1684.479512019
Atomization energy at 298.15 K (kcal/mol): -1695.30968985
Atomization enthalpy at 298.15 K (kcal/mol): -1704.792605858
Atomization free energy at 298.15 K (kcal/mol): -1567.6160009131