Molecule SMILES: CCC1CCCCC1
Rotational constants A, B, C (GHz): 3.80739, 1.28075, 1.03729
Dipole moment mu (Debye): 0.0331
Isotropic polarizability alpha (Bohr^3): 85.13
HOMO energy (Hartree): -0.2852
LUMO energy (Hartree): 0.0864
HOMO-LUMO gap (Hartree): 0.3717
Electronic spatial extent r2 (Bohr^2): 1239.6055
Zero-point vibrational energy (Hartree): 0.225971
Internal energy at 0 K (Hartree): -314.307207
Internal energy at 298.15 K (Hartree): -314.298651
Enthalpy at 298.15 K (Hartree): -314.297707
Free energy at 298.15 K (Hartree): -314.339993
Heat capacity at 298.15 K (cal/mol K): 33.54
Atomization energy at 0 K (kcal/mol): -2214.267790467
Atomization energy at 298.15 K (kcal/mol): -2230.2291093911
Atomization enthalpy at 298.15 K (kcal/mol): -2243.863624943
Atomization free energy at 298.15 K (kcal/mol): -2054.856659125