Molecule SMILES: NC(C#N)C#CC1CC1
Rotational constants A, B, C (GHz): 3.66482, 0.69403, 0.61074
Dipole moment mu (Debye): 5.1947
Isotropic polarizability alpha (Bohr^3): 84.45
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): 0.0041
HOMO-LUMO gap (Hartree): 0.2544
Electronic spatial extent r2 (Bohr^2): 1794.9757
Zero-point vibrational energy (Hartree): 0.135717
Internal energy at 0 K (Hartree): -380.826982
Internal energy at 298.15 K (Hartree): -380.817376
Enthalpy at 298.15 K (Hartree): -380.816431
Free energy at 298.15 K (Hartree): -380.864291
Heat capacity at 298.15 K (cal/mol K): 33.662
Atomization energy at 0 K (kcal/mol): -1712.893747048
Atomization energy at 298.15 K (kcal/mol): -1721.9756848051
Atomization enthalpy at 298.15 K (kcal/mol): -1731.457973304
Atomization free energy at 298.15 K (kcal/mol): -1600.061353758