Molecule SMILES: CC1CNCC(=O)CN1
Rotational constants A, B, C (GHz): 2.71608, 1.24883, 0.95457
Dipole moment mu (Debye): 2.6457
Isotropic polarizability alpha (Bohr^3): 79.54
HOMO energy (Hartree): -0.2128
LUMO energy (Hartree): -0.0161
HOMO-LUMO gap (Hartree): 0.1967
Electronic spatial extent r2 (Bohr^2): 1279.8059
Zero-point vibrational energy (Hartree): 0.184075
Internal energy at 0 K (Hartree): -420.412854
Internal energy at 298.15 K (Hartree): -420.403803
Enthalpy at 298.15 K (Hartree): -420.402858
Free energy at 298.15 K (Hartree): -420.447019
Heat capacity at 298.15 K (cal/mol K): 34.659
Atomization energy at 0 K (kcal/mol): -1943.172607305
Atomization energy at 298.15 K (kcal/mol): -1956.156396024
Atomization enthalpy at 298.15 K (kcal/mol): -1968.010668543
Atomization free energy at 298.15 K (kcal/mol): -1801.369378503