Molecule SMILES: CCC1CC(C)C1CC
Rotational constants A, B, C (GHz): 2.19948, 1.06924, 0.87277
Dipole moment mu (Debye): 0.1008
Isotropic polarizability alpha (Bohr^3): 95.83
HOMO energy (Hartree): -0.2715
LUMO energy (Hartree): 0.0757
HOMO-LUMO gap (Hartree): 0.3473
Electronic spatial extent r2 (Bohr^2): 1550.1425
Zero-point vibrational energy (Hartree): 0.251508
Internal energy at 0 K (Hartree): -353.56042
Internal energy at 298.15 K (Hartree): -353.549504
Enthalpy at 298.15 K (Hartree): -353.54856
Free energy at 298.15 K (Hartree): -353.596111
Heat capacity at 298.15 K (cal/mol K): 41.124
Atomization energy at 0 K (kcal/mol): -2468.9705560221
Atomization energy at 298.15 K (kcal/mol): -2486.1172394471
Atomization enthalpy at 298.15 K (kcal/mol): -2501.530115505
Atomization free energy at 298.15 K (kcal/mol): -2288.8842581481