Molecule SMILES: NC(C#N)(C#N)C1CO1
Rotational constants A, B, C (GHz): 2.05643, 1.52002, 1.27685
Dipole moment mu (Debye): 4.9934
Isotropic polarizability alpha (Bohr^3): 66.17
HOMO energy (Hartree): -0.3029
LUMO energy (Hartree): -0.0246
HOMO-LUMO gap (Hartree): 0.2782
Electronic spatial extent r2 (Bohr^2): 1049.1324
Zero-point vibrational energy (Hartree): 0.099751
Internal energy at 0 K (Hartree): -432.83788
Internal energy at 298.15 K (Hartree): -432.829018
Enthalpy at 298.15 K (Hartree): -432.828074
Free energy at 298.15 K (Hartree): -432.871641
Heat capacity at 298.15 K (cal/mol K): 31.288
Atomization energy at 0 K (kcal/mol): -1434.794935937
Atomization energy at 298.15 K (kcal/mol): -1441.67682714
Atomization enthalpy at 298.15 K (kcal/mol): -1449.380755133
Atomization free energy at 298.15 K (kcal/mol): -1339.228452782