Molecule SMILES: CN1CCNCC(=O)C1
Rotational constants A, B, C (GHz): 2.17193, 1.5384, 1.00854
Dipole moment mu (Debye): 2.9121
Isotropic polarizability alpha (Bohr^3): 80.35
HOMO energy (Hartree): -0.2148
LUMO energy (Hartree): -0.0162
HOMO-LUMO gap (Hartree): 0.1986
Electronic spatial extent r2 (Bohr^2): 1227.1608
Zero-point vibrational energy (Hartree): 0.184066
Internal energy at 0 K (Hartree): -420.404382
Internal energy at 298.15 K (Hartree): -420.395481
Enthalpy at 298.15 K (Hartree): -420.394537
Free energy at 298.15 K (Hartree): -420.43813
Heat capacity at 298.15 K (cal/mol K): 33.821
Atomization energy at 0 K (kcal/mol): -1937.856351057
Atomization energy at 298.15 K (kcal/mol): -1950.9342661261
Atomization enthalpy at 298.15 K (kcal/mol): -1962.789166154
Atomization free energy at 298.15 K (kcal/mol): -1795.791451002