Molecule SMILES: CNC(=N)NC(=O)OC
Rotational constants A, B, C (GHz): 4.09546, 0.86627, 0.72149
Dipole moment mu (Debye): 3.0912
Isotropic polarizability alpha (Bohr^3): 73.42
HOMO energy (Hartree): -0.2161
LUMO energy (Hartree): 0.0187
HOMO-LUMO gap (Hartree): 0.2348
Electronic spatial extent r2 (Bohr^2): 1555.4149
Zero-point vibrational energy (Hartree): 0.146669
Internal energy at 0 K (Hartree): -472.457575
Internal energy at 298.15 K (Hartree): -472.446987
Enthalpy at 298.15 K (Hartree): -472.446043
Free energy at 298.15 K (Hartree): -472.495064
Heat capacity at 298.15 K (cal/mol K): 35.562
Atomization energy at 0 K (kcal/mol): -1686.298033101
Atomization energy at 298.15 K (kcal/mol): -1695.650427237
Atomization enthalpy at 298.15 K (kcal/mol): -1705.72633925
Atomization free energy at 298.15 K (kcal/mol): -1566.072956282