Molecule SMILES: N=C1OC2CNC(=O)C12
Rotational constants A, B, C (GHz): 2.54059, 1.84265, 1.21633
Dipole moment mu (Debye): 5.1441
Isotropic polarizability alpha (Bohr^3): 66.88
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): 0.0016
HOMO-LUMO gap (Hartree): 0.2561
Electronic spatial extent r2 (Bohr^2): 983.0235
Zero-point vibrational energy (Hartree): 0.115064
Internal energy at 0 K (Hartree): -453.98434
Internal energy at 298.15 K (Hartree): -453.97724
Enthalpy at 298.15 K (Hartree): -453.976296
Free energy at 298.15 K (Hartree): -454.016241
Heat capacity at 298.15 K (cal/mol K): 26.971
Atomization energy at 0 K (kcal/mol): -1538.628222658
Atomization energy at 298.15 K (kcal/mol): -1547.504337463
Atomization enthalpy at 298.15 K (kcal/mol): -1555.801261461
Atomization free energy at 298.15 K (kcal/mol): -1435.261175124