Molecule SMILES: NCC(=O)OC(=N)C#N
Rotational constants A, B, C (GHz): 3.35026, 0.98975, 0.83479
Dipole moment mu (Debye): 1.6838
Isotropic polarizability alpha (Bohr^3): 65.69
HOMO energy (Hartree): -0.2664
LUMO energy (Hartree): -0.0786
HOMO-LUMO gap (Hartree): 0.1877
Electronic spatial extent r2 (Bohr^2): 1338.9352
Zero-point vibrational energy (Hartree): 0.099334
Internal energy at 0 K (Hartree): -470.027568
Internal energy at 298.15 K (Hartree): -470.018109
Enthalpy at 298.15 K (Hartree): -470.017165
Free energy at 298.15 K (Hartree): -470.063581
Heat capacity at 298.15 K (cal/mol K): 31.531
Atomization energy at 0 K (kcal/mol): -1417.150010366
Atomization energy at 298.15 K (kcal/mol): -1423.656651187
Atomization enthalpy at 298.15 K (kcal/mol): -1431.36057918
Atomization free energy at 298.15 K (kcal/mol): -1322.740653807