Molecule SMILES: CCN1CC1C1CCC1
Rotational constants A, B, C (GHz): 3.64824, 0.85207, 0.75347
Dipole moment mu (Debye): 1.1863
Isotropic polarizability alpha (Bohr^3): 91.29
HOMO energy (Hartree): -0.2193
LUMO energy (Hartree): 0.0828
HOMO-LUMO gap (Hartree): 0.3022
Electronic spatial extent r2 (Bohr^2): 1628.7119
Zero-point vibrational energy (Hartree): 0.217619
Internal energy at 0 K (Hartree): -368.373781
Internal energy at 298.15 K (Hartree): -368.364136
Enthalpy at 298.15 K (Hartree): -368.363192
Free energy at 298.15 K (Hartree): -368.408862
Heat capacity at 298.15 K (cal/mol K): 36.286
Atomization energy at 0 K (kcal/mol): -2203.591352341
Atomization energy at 298.15 K (kcal/mol): -2218.869313964
Atomization enthalpy at 298.15 K (kcal/mol): -2232.503202007
Atomization free energy at 298.15 K (kcal/mol): -2042.870609716