Molecule SMILES: CC1CC1CN1CC1C
Rotational constants A, B, C (GHz): 3.28539, 0.84392, 0.75285
Dipole moment mu (Debye): 1.0813
Isotropic polarizability alpha (Bohr^3): 90.55
HOMO energy (Hartree): -0.2191
LUMO energy (Hartree): 0.0859
HOMO-LUMO gap (Hartree): 0.305
Electronic spatial extent r2 (Bohr^2): 1640.7014
Zero-point vibrational energy (Hartree): 0.216369
Internal energy at 0 K (Hartree): -368.371179
Internal energy at 298.15 K (Hartree): -368.360977
Enthalpy at 298.15 K (Hartree): -368.360033
Free energy at 298.15 K (Hartree): -368.406952
Heat capacity at 298.15 K (cal/mol K): 37.987
Atomization energy at 0 K (kcal/mol): -2201.958573923
Atomization energy at 298.15 K (kcal/mol): -2216.8870130331
Atomization enthalpy at 298.15 K (kcal/mol): -2230.520901076
Atomization free energy at 298.15 K (kcal/mol): -2041.6720675261