Molecule SMILES: NC(C#N)C#CC1CO1
Rotational constants A, B, C (GHz): 4.11267, 0.66707, 0.60507
Dipole moment mu (Debye): 2.9229
Isotropic polarizability alpha (Bohr^3): 76.68
HOMO energy (Hartree): -0.273
LUMO energy (Hartree): -0.0094
HOMO-LUMO gap (Hartree): 0.2636
Electronic spatial extent r2 (Bohr^2): 1764.3493
Zero-point vibrational energy (Hartree): 0.111571
Internal energy at 0 K (Hartree): -416.743472
Internal energy at 298.15 K (Hartree): -416.734128
Enthalpy at 298.15 K (Hartree): -416.733184
Free energy at 298.15 K (Hartree): -416.780122
Heat capacity at 298.15 K (cal/mol K): 31.918
Atomization energy at 0 K (kcal/mol): -1524.157237609
Atomization energy at 298.15 K (kcal/mol): -1531.625849727
Atomization enthalpy at 298.15 K (kcal/mol): -1539.922773725
Atomization free energy at 298.15 K (kcal/mol): -1424.026253988