Molecule SMILES: CN=C(N)NC(=O)OC
Rotational constants A, B, C (GHz): 5.29012, 0.77952, 0.68629
Dipole moment mu (Debye): 1.3818
Isotropic polarizability alpha (Bohr^3): 75.21
HOMO energy (Hartree): -0.2201
LUMO energy (Hartree): 0.0187
HOMO-LUMO gap (Hartree): 0.2388
Electronic spatial extent r2 (Bohr^2): 1633.7571
Zero-point vibrational energy (Hartree): 0.146758
Internal energy at 0 K (Hartree): -472.45936
Internal energy at 298.15 K (Hartree): -472.449137
Enthalpy at 298.15 K (Hartree): -472.448193
Free energy at 298.15 K (Hartree): -472.49501
Heat capacity at 298.15 K (cal/mol K): 35.584
Atomization energy at 0 K (kcal/mol): -1687.4181366661
Atomization energy at 298.15 K (kcal/mol): -1696.999571587
Atomization enthalpy at 298.15 K (kcal/mol): -1707.0754836
Atomization free energy at 298.15 K (kcal/mol): -1566.039070796