Molecule SMILES: C1CNC(=O)CC(=O)N1
Rotational constants A, B, C (GHz): 2.1824, 1.67874, 1.04506
Dipole moment mu (Debye): 6.1619
Isotropic polarizability alpha (Bohr^3): 70.12
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0104
HOMO-LUMO gap (Hartree): 0.253
Electronic spatial extent r2 (Bohr^2): 1118.57
Zero-point vibrational energy (Hartree): 0.138648
Internal energy at 0 K (Hartree): -455.213465
Internal energy at 298.15 K (Hartree): -455.205308
Enthalpy at 298.15 K (Hartree): -455.204364
Free energy at 298.15 K (Hartree): -455.24687
Heat capacity at 298.15 K (cal/mol K): 30.335
Atomization energy at 0 K (kcal/mol): -1682.063602369
Atomization energy at 298.15 K (kcal/mol): -1692.0535456491
Atomization enthalpy at 298.15 K (kcal/mol): -1701.5364616571
Atomization free energy at 298.15 K (kcal/mol): -1566.269366599