Molecule SMILES: C1CCN(CC1)C(=O)N
Rotational constants A, B, C (GHz): 3.0351, 1.21962, 0.94776
Dipole moment mu (Debye): 3.5406
Isotropic polarizability alpha (Bohr^3): 80.21
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): 0.0598
HOMO-LUMO gap (Hartree): 0.2863
Electronic spatial extent r2 (Bohr^2): 1277.5198
Zero-point vibrational energy (Hartree): 0.186039
Internal energy at 0 K (Hartree): -420.467966
Internal energy at 298.15 K (Hartree): -420.459261
Enthalpy at 298.15 K (Hartree): -420.458317
Free energy at 298.15 K (Hartree): -420.502276
Heat capacity at 298.15 K (cal/mol K): 33.524
Atomization energy at 0 K (kcal/mol): -1977.755883313
Atomization energy at 298.15 K (kcal/mol): -1990.956790146
Atomization enthalpy at 298.15 K (kcal/mol): -2002.811690174
Atomization free energy at 298.15 K (kcal/mol): -1836.043643316