Molecule SMILES: CN=CNC(=O)OC=N
Rotational constants A, B, C (GHz): 7.69945, 0.65497, 0.60588
Dipole moment mu (Debye): 2.2377
Isotropic polarizability alpha (Bohr^3): 76.21
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): -0.0221
HOMO-LUMO gap (Hartree): 0.2332
Electronic spatial extent r2 (Bohr^2): 1784.2203
Zero-point vibrational energy (Hartree): 0.122737
Internal energy at 0 K (Hartree): -471.239075
Internal energy at 298.15 K (Hartree): -471.22941
Enthalpy at 298.15 K (Hartree): -471.228466
Free energy at 298.15 K (Hartree): -471.274738
Heat capacity at 298.15 K (cal/mol K): 32.533
Atomization energy at 0 K (kcal/mol): -1549.529936515
Atomization energy at 298.15 K (kcal/mol): -1557.68441597
Atomization enthalpy at 298.15 K (kcal/mol): -1566.574335973
Atomization free energy at 298.15 K (kcal/mol): -1441.529990034