Molecule SMILES: CCC1CC1N1CC1
Rotational constants A, B, C (GHz): 4.45996, 1.13963, 1.01188
Dipole moment mu (Debye): 1.0737
Isotropic polarizability alpha (Bohr^3): 80.6
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.0882
HOMO-LUMO gap (Hartree): 0.3193
Electronic spatial extent r2 (Bohr^2): 1250.044
Zero-point vibrational energy (Hartree): 0.188306
Internal energy at 0 K (Hartree): -329.08349
Internal energy at 298.15 K (Hartree): -329.074779
Enthalpy at 298.15 K (Hartree): -329.073835
Free energy at 298.15 K (Hartree): -329.117124
Heat capacity at 298.15 K (cal/mol K): 32.429
Atomization energy at 0 K (kcal/mol): -1925.621808084
Atomization energy at 298.15 K (kcal/mol): -1938.819577372
Atomization enthalpy at 298.15 K (kcal/mol): -1950.675104909
Atomization free energy at 298.15 K (kcal/mol): -1786.4911401131