Molecule SMILES: CCC1CC1
Rotational constants A, B, C (GHz): 11.92252, 3.07744, 2.77702
Dipole moment mu (Debye): 0.095
Isotropic polarizability alpha (Bohr^3): 52.9
HOMO energy (Hartree): -0.2723
LUMO energy (Hartree): 0.0986
HOMO-LUMO gap (Hartree): 0.3709
Electronic spatial extent r2 (Bohr^2): 514.3053
Zero-point vibrational energy (Hartree): 0.137725
Internal energy at 0 K (Hartree): -196.40532
Internal energy at 298.15 K (Hartree): -196.399392
Enthalpy at 298.15 K (Hartree): -196.398448
Free energy at 298.15 K (Hartree): -196.434166
Heat capacity at 298.15 K (cal/mol K): 21.364
Atomization energy at 0 K (kcal/mol): -1360.89759357
Atomization energy at 298.15 K (kcal/mol): -1370.509148923
Atomization enthalpy at 298.15 K (kcal/mol): -1378.808582957
Atomization free energy at 298.15 K (kcal/mol): -1266.508317299