Molecule SMILES: CCC1CCC1
Rotational constants A, B, C (GHz): 7.95497, 2.17512, 1.87197
Dipole moment mu (Debye): 0.0792
Isotropic polarizability alpha (Bohr^3): 63.82
HOMO energy (Hartree): -0.2855
LUMO energy (Hartree): 0.0897
HOMO-LUMO gap (Hartree): 0.3752
Electronic spatial extent r2 (Bohr^2): 724.2171
Zero-point vibrational energy (Hartree): 0.16689
Internal energy at 0 K (Hartree): -235.696227
Internal energy at 298.15 K (Hartree): -235.689406
Enthalpy at 298.15 K (Hartree): -235.688462
Free energy at 298.15 K (Hartree): -235.726646
Heat capacity at 298.15 K (cal/mol K): 25.155
Atomization energy at 0 K (kcal/mol): -1639.253683371
Atomization energy at 298.15 K (kcal/mol): -1650.971158928
Atomization enthalpy at 298.15 K (kcal/mol): -1661.048953468
Atomization free energy at 298.15 K (kcal/mol): -1523.35339858