Molecule SMILES: NC(=O)C12CC1C1NC21
Rotational constants A, B, C (GHz): 3.47479, 1.37006, 1.13174
Dipole moment mu (Debye): 3.953
Isotropic polarizability alpha (Bohr^3): 72.84
HOMO energy (Hartree): -0.2169
LUMO energy (Hartree): 0.0201
HOMO-LUMO gap (Hartree): 0.237
Electronic spatial extent r2 (Bohr^2): 1074.4119
Zero-point vibrational energy (Hartree): 0.136643
Internal energy at 0 K (Hartree): -417.953494
Internal energy at 298.15 K (Hartree): -417.945718
Enthalpy at 298.15 K (Hartree): -417.944774
Free energy at 298.15 K (Hartree): -417.985816
Heat capacity at 298.15 K (cal/mol K): 30.824
Atomization energy at 0 K (kcal/mol): -1655.605312893
Atomization energy at 298.15 K (kcal/mol): -1665.834964611
Atomization enthalpy at 298.15 K (kcal/mol): -1675.317880619
Atomization free energy at 298.15 K (kcal/mol): -1539.387508548