Molecule SMILES: O=C1CC2(CN2)C(=O)N1
Rotational constants A, B, C (GHz): 2.99074, 1.45955, 1.06217
Dipole moment mu (Debye): 2.6942
Isotropic polarizability alpha (Bohr^3): 67.22
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): -0.0251
HOMO-LUMO gap (Hartree): 0.2345
Electronic spatial extent r2 (Bohr^2): 1075.0703
Zero-point vibrational energy (Hartree): 0.11424
Internal energy at 0 K (Hartree): -453.997699
Internal energy at 298.15 K (Hartree): -453.990232
Enthalpy at 298.15 K (Hartree): -453.989288
Free energy at 298.15 K (Hartree): -454.030192
Heat capacity at 298.15 K (cal/mol K): 28.113
Atomization energy at 0 K (kcal/mol): -1547.0111153891
Atomization energy at 298.15 K (kcal/mol): -1555.656934391
Atomization enthalpy at 298.15 K (kcal/mol): -1563.953858389
Atomization free energy at 298.15 K (kcal/mol): -1444.015553183