Molecule SMILES: NC(COC(N)=O)C#N
Rotational constants A, B, C (GHz): 2.80017, 0.97376, 0.83997
Dipole moment mu (Debye): 2.6344
Isotropic polarizability alpha (Bohr^3): 65.75
HOMO energy (Hartree): -0.2775
LUMO energy (Hartree): 0.0193
HOMO-LUMO gap (Hartree): 0.2968
Electronic spatial extent r2 (Bohr^2): 1379.2261
Zero-point vibrational energy (Hartree): 0.124193
Internal energy at 0 K (Hartree): -471.24981
Internal energy at 298.15 K (Hartree): -471.240027
Enthalpy at 298.15 K (Hartree): -471.239083
Free energy at 298.15 K (Hartree): -471.28643
Heat capacity at 298.15 K (cal/mol K): 33.959
Atomization energy at 0 K (kcal/mol): -1556.26624563
Atomization energy at 298.15 K (kcal/mol): -1564.346679023
Atomization enthalpy at 298.15 K (kcal/mol): -1573.236599026
Atomization free energy at 298.15 K (kcal/mol): -1448.866825262