Molecule SMILES: CCN1CCNC(=O)C1
Rotational constants A, B, C (GHz): 2.85074, 1.16033, 0.90104
Dipole moment mu (Debye): 3.9123
Isotropic polarizability alpha (Bohr^3): 80.11
HOMO energy (Hartree): -0.2142
LUMO energy (Hartree): 0.035
HOMO-LUMO gap (Hartree): 0.2492
Electronic spatial extent r2 (Bohr^2): 1340.2582
Zero-point vibrational energy (Hartree): 0.18458
Internal energy at 0 K (Hartree): -420.440733
Internal energy at 298.15 K (Hartree): -420.431723
Enthalpy at 298.15 K (Hartree): -420.430779
Free energy at 298.15 K (Hartree): -420.474615
Heat capacity at 298.15 K (cal/mol K): 33.895
Atomization energy at 0 K (kcal/mol): -1960.666930716
Atomization energy at 298.15 K (kcal/mol): -1973.676447304
Atomization enthalpy at 298.15 K (kcal/mol): -1985.531347332
Atomization free energy at 298.15 K (kcal/mol): -1818.686116867