Molecule SMILES: CNC(=N)C(=O)OC=N
Rotational constants A, B, C (GHz): 4.76471, 0.83581, 0.71423
Dipole moment mu (Debye): 2.8777
Isotropic polarizability alpha (Bohr^3): 71.88
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): -0.0614
HOMO-LUMO gap (Hartree): 0.1729
Electronic spatial extent r2 (Bohr^2): 1529.2279
Zero-point vibrational energy (Hartree): 0.122871
Internal energy at 0 K (Hartree): -471.236981
Internal energy at 298.15 K (Hartree): -471.22695
Enthalpy at 298.15 K (Hartree): -471.226006
Free energy at 298.15 K (Hartree): -471.274021
Heat capacity at 298.15 K (cal/mol K): 33.277
Atomization energy at 0 K (kcal/mol): -1548.215932669
Atomization energy at 298.15 K (kcal/mol): -1556.14074383
Atomization enthalpy at 298.15 K (kcal/mol): -1565.030663833
Atomization free energy at 298.15 K (kcal/mol): -1441.080066081