Molecule SMILES: CC1CCC1N1CC1
Rotational constants A, B, C (GHz): 3.67128, 1.52539, 1.23026
Dipole moment mu (Debye): 1.0284
Isotropic polarizability alpha (Bohr^3): 79.24
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): 0.0796
HOMO-LUMO gap (Hartree): 0.3086
Electronic spatial extent r2 (Bohr^2): 1064.7643
Zero-point vibrational energy (Hartree): 0.189004
Internal energy at 0 K (Hartree): -329.086617
Internal energy at 298.15 K (Hartree): -329.078323
Enthalpy at 298.15 K (Hartree): -329.077379
Free energy at 298.15 K (Hartree): -329.119463
Heat capacity at 298.15 K (cal/mol K): 31.468
Atomization energy at 0 K (kcal/mol): -1927.584028727
Atomization energy at 298.15 K (kcal/mol): -1941.0434692681
Atomization enthalpy at 298.15 K (kcal/mol): -1952.898996805
Atomization free energy at 298.15 K (kcal/mol): -1787.9588836641