Molecule SMILES: OC1C2NC(=O)NC12
Rotational constants A, B, C (GHz): 3.98177, 1.84412, 1.7895
Dipole moment mu (Debye): 3.639
Isotropic polarizability alpha (Bohr^3): 56.67
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.0529
HOMO-LUMO gap (Hartree): 0.2861
Electronic spatial extent r2 (Bohr^2): 771.1828
Zero-point vibrational energy (Hartree): 0.108945
Internal energy at 0 K (Hartree): -415.876385
Internal energy at 298.15 K (Hartree): -415.86962
Enthalpy at 298.15 K (Hartree): -415.868676
Free energy at 298.15 K (Hartree): -415.907102
Heat capacity at 298.15 K (cal/mol K): 26.122
Atomization energy at 0 K (kcal/mol): -1374.7335395111
Atomization energy at 298.15 K (kcal/mol): -1382.930689578
Atomization enthalpy at 298.15 K (kcal/mol): -1390.63524508
Atomization free energy at 298.15 K (kcal/mol): -1279.750639726