Molecule SMILES: N=C1OC(=O)C2NC12
Rotational constants A, B, C (GHz): 3.65779, 2.26297, 1.52564
Dipole moment mu (Debye): 3.4298
Isotropic polarizability alpha (Bohr^3): 56.64
HOMO energy (Hartree): -0.2734
LUMO energy (Hartree): -0.0348
HOMO-LUMO gap (Hartree): 0.2386
Electronic spatial extent r2 (Bohr^2): 767.6077
Zero-point vibrational energy (Hartree): 0.085552
Internal energy at 0 K (Hartree): -414.673596
Internal energy at 298.15 K (Hartree): -414.667604
Enthalpy at 298.15 K (Hartree): -414.666659
Free energy at 298.15 K (Hartree): -414.703812
Heat capacity at 298.15 K (cal/mol K): 22.702
Atomization energy at 0 K (kcal/mol): -1247.824236824
Atomization energy at 298.15 K (kcal/mol): -1254.72934586
Atomization enthalpy at 298.15 K (kcal/mol): -1261.247281843
Atomization free energy at 298.15 K (kcal/mol): -1165.897916802