Molecule SMILES: CCC1CC(CC)C1C
Rotational constants A, B, C (GHz): 2.03862, 1.07868, 0.87397
Dipole moment mu (Debye): 0.1569
Isotropic polarizability alpha (Bohr^3): 95.86
HOMO energy (Hartree): -0.2706
LUMO energy (Hartree): 0.0784
HOMO-LUMO gap (Hartree): 0.349
Electronic spatial extent r2 (Bohr^2): 1562.661
Zero-point vibrational energy (Hartree): 0.251244
Internal energy at 0 K (Hartree): -353.561238
Internal energy at 298.15 K (Hartree): -353.550258
Enthalpy at 298.15 K (Hartree): -353.549314
Free energy at 298.15 K (Hartree): -353.597257
Heat capacity at 298.15 K (cal/mol K): 41.205
Atomization energy at 0 K (kcal/mol): -2469.483858384
Atomization energy at 298.15 K (kcal/mol): -2486.5903812331
Atomization enthalpy at 298.15 K (kcal/mol): -2502.003257291
Atomization free energy at 298.15 K (kcal/mol): -2289.6033834621