Molecule SMILES: NC(C#N)C1CC1
Rotational constants A, B, C (GHz): 4.36561, 1.96172, 1.44958
Dipole moment mu (Debye): 4.6186
Isotropic polarizability alpha (Bohr^3): 61.24
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): 0.0246
HOMO-LUMO gap (Hartree): 0.2852
Electronic spatial extent r2 (Bohr^2): 826.9051
Zero-point vibrational energy (Hartree): 0.125753
Internal energy at 0 K (Hartree): -304.688358
Internal energy at 298.15 K (Hartree): -304.680956
Enthalpy at 298.15 K (Hartree): -304.680012
Free energy at 298.15 K (Hartree): -304.719921
Heat capacity at 298.15 K (cal/mol K): 26.658
Atomization energy at 0 K (kcal/mol): -1433.602041328
Atomization energy at 298.15 K (kcal/mol): -1442.288648415
Atomization enthalpy at 298.15 K (kcal/mol): -1450.586827431
Atomization free energy at 298.15 K (kcal/mol): -1335.418218134