Molecule SMILES: NC12C3NC(=O)C1OC23
Rotational constants A, B, C (GHz): 3.0374, 1.56816, 1.50115
Dipole moment mu (Debye): 5.4521
Isotropic polarizability alpha (Bohr^3): 64.77
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): 0.0074
HOMO-LUMO gap (Hartree): 0.2317
Electronic spatial extent r2 (Bohr^2): 923.6699
Zero-point vibrational energy (Hartree): 0.114214
Internal energy at 0 K (Hartree): -453.914292
Internal energy at 298.15 K (Hartree): -453.907222
Enthalpy at 298.15 K (Hartree): -453.906278
Free energy at 298.15 K (Hartree): -453.945509
Heat capacity at 298.15 K (cal/mol K): 28.157
Atomization energy at 0 K (kcal/mol): -1494.672472226
Atomization energy at 298.15 K (kcal/mol): -1503.567412301
Atomization enthalpy at 298.15 K (kcal/mol): -1511.864336299
Atomization free energy at 298.15 K (kcal/mol): -1390.876208536