Molecule SMILES: CCC1CCCC1
Rotational constants A, B, C (GHz): 5.40797, 1.63869, 1.36054
Dipole moment mu (Debye): 0.0445
Isotropic polarizability alpha (Bohr^3): 73.97
HOMO energy (Hartree): -0.3018
LUMO energy (Hartree): 0.0824
HOMO-LUMO gap (Hartree): 0.3842
Electronic spatial extent r2 (Bohr^2): 965.2228
Zero-point vibrational energy (Hartree): 0.196559
Internal energy at 0 K (Hartree): -275.011437
Internal energy at 298.15 K (Hartree): -275.003477
Enthalpy at 298.15 K (Hartree): -275.002533
Free energy at 298.15 K (Hartree): -275.044853
Heat capacity at 298.15 K (cal/mol K): 29.179
Atomization energy at 0 K (kcal/mol): -1932.860124399
Atomization energy at 298.15 K (kcal/mol): -1946.529152946
Atomization enthalpy at 298.15 K (kcal/mol): -1958.385307992
Atomization free energy at 298.15 K (kcal/mol): -1796.342403904