Molecule SMILES: COCC(C#N)(C#N)N
Rotational constants A, B, C (GHz): 2.32743, 1.22753, 1.04264
Dipole moment mu (Debye): 4.6304
Isotropic polarizability alpha (Bohr^3): 70.1
HOMO energy (Hartree): -0.2804
LUMO energy (Hartree): -0.0225
HOMO-LUMO gap (Hartree): 0.2578
Electronic spatial extent r2 (Bohr^2): 1207.1313
Zero-point vibrational energy (Hartree): 0.12241
Internal energy at 0 K (Hartree): -434.053603
Internal energy at 298.15 K (Hartree): -434.043533
Enthalpy at 298.15 K (Hartree): -434.042589
Free energy at 298.15 K (Hartree): -434.089019
Heat capacity at 298.15 K (cal/mol K): 34.524
Atomization energy at 0 K (kcal/mol): -1569.8204400301
Atomization energy at 298.15 K (kcal/mol): -1577.7214058491
Atomization enthalpy at 298.15 K (kcal/mol): -1586.611325852
Atomization free energy at 298.15 K (kcal/mol): -1461.9215224981