Molecule SMILES: NC1=NCC(O)C(=O)N1
Rotational constants A, B, C (GHz): 3.09168, 1.37604, 0.98352
Dipole moment mu (Debye): 4.0383
Isotropic polarizability alpha (Bohr^3): 67.73
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): -0.0144
HOMO-LUMO gap (Hartree): 0.2261
Electronic spatial extent r2 (Bohr^2): 1138.6139
Zero-point vibrational energy (Hartree): 0.126143
Internal energy at 0 K (Hartree): -471.258236
Internal energy at 298.15 K (Hartree): -471.25003
Enthalpy at 298.15 K (Hartree): -471.249086
Free energy at 298.15 K (Hartree): -471.29083
Heat capacity at 298.15 K (cal/mol K): 31.361
Atomization energy at 0 K (kcal/mol): -1561.553636464
Atomization energy at 298.15 K (kcal/mol): -1570.62365155
Atomization enthalpy at 298.15 K (kcal/mol): -1579.513571553
Atomization free energy at 298.15 K (kcal/mol): -1451.627864862