Molecule SMILES: C(#N)C(C#N)(C(=N)N)O
Rotational constants A, B, C (GHz): 1.86645, 1.62543, 1.29307
Dipole moment mu (Debye): 6.4363
Isotropic polarizability alpha (Bohr^3): 64.52
HOMO energy (Hartree): -0.2758
LUMO energy (Hartree): -0.0423
HOMO-LUMO gap (Hartree): 0.2336
Electronic spatial extent r2 (Bohr^2): 1036.1926
Zero-point vibrational energy (Hartree): 0.087113
Internal energy at 0 K (Hartree): -448.926319
Internal energy at 298.15 K (Hartree): -448.916892
Enthalpy at 298.15 K (Hartree): -448.915948
Free energy at 298.15 K (Hartree): -448.96077
Heat capacity at 298.15 K (cal/mol K): 33.206
Atomization energy at 0 K (kcal/mol): -1341.687033044
Atomization energy at 298.15 K (kcal/mol): -1347.325201409
Atomization enthalpy at 298.15 K (kcal/mol): -1354.436133397
Atomization free energy at 298.15 K (kcal/mol): -1252.930905066