Molecule SMILES: NC(=O)C12NC3C1OC23
Rotational constants A, B, C (GHz): 3.2009, 1.5717, 1.22123
Dipole moment mu (Debye): 3.9621
Isotropic polarizability alpha (Bohr^3): 65.52
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0055
HOMO-LUMO gap (Hartree): 0.243
Electronic spatial extent r2 (Bohr^2): 986.0327
Zero-point vibrational energy (Hartree): 0.1126
Internal energy at 0 K (Hartree): -453.851196
Internal energy at 298.15 K (Hartree): -453.843757
Enthalpy at 298.15 K (Hartree): -453.842812
Free energy at 298.15 K (Hartree): -453.883531
Heat capacity at 298.15 K (cal/mol K): 28.443
Atomization energy at 0 K (kcal/mol): -1455.079164362
Atomization energy at 298.15 K (kcal/mol): -1463.742553616
Atomization enthalpy at 298.15 K (kcal/mol): -1472.038850105
Atomization free energy at 298.15 K (kcal/mol): -1351.984455734