Molecule SMILES: CN1CCNC(=O)C1
Rotational constants A, B, C (GHz): 3.40882, 1.79089, 1.23247
Dipole moment mu (Debye): 3.8578
Isotropic polarizability alpha (Bohr^3): 69.46
HOMO energy (Hartree): -0.2226
LUMO energy (Hartree): 0.0337
HOMO-LUMO gap (Hartree): 0.2563
Electronic spatial extent r2 (Bohr^2): 981.7452
Zero-point vibrational energy (Hartree): 0.156088
Internal energy at 0 K (Hartree): -381.153136
Internal energy at 298.15 K (Hartree): -381.14548
Enthalpy at 298.15 K (Hartree): -381.144536
Free energy at 298.15 K (Hartree): -381.185026
Heat capacity at 298.15 K (cal/mol K): 28.838
Atomization energy at 0 K (kcal/mol): -1684.387895705
Atomization energy at 298.15 K (kcal/mol): -1695.580773738
Atomization enthalpy at 298.15 K (kcal/mol): -1705.65731326
Atomization free energy at 298.15 K (kcal/mol): -1563.655164105