Molecule SMILES: C1CCCCC1
Rotational constants A, B, C (GHz): 4.29007, 4.28816, 2.44709
Dipole moment mu (Debye): 0
Isotropic polarizability alpha (Bohr^3): 62.98
HOMO energy (Hartree): -0.2913
LUMO energy (Hartree): 0.087
HOMO-LUMO gap (Hartree): 0.3783
Electronic spatial extent r2 (Bohr^2): 593.5711
Zero-point vibrational energy (Hartree): 0.169722
Internal energy at 0 K (Hartree): -235.729507
Internal energy at 298.15 K (Hartree): -235.723729
Enthalpy at 298.15 K (Hartree): -235.722785
Free energy at 298.15 K (Hartree): -235.758349
Heat capacity at 298.15 K (cal/mol K): 23.005
Atomization energy at 0 K (kcal/mol): -1660.137182891
Atomization energy at 298.15 K (kcal/mol): -1672.509150335
Atomization enthalpy at 298.15 K (kcal/mol): -1682.586944875
Atomization free energy at 298.15 K (kcal/mol): -1543.247316407