Molecule SMILES: NC(C#N)C#CCO
Rotational constants A, B, C (GHz): 3.90477, 0.90865, 0.76903
Dipole moment mu (Debye): 1.9869
Isotropic polarizability alpha (Bohr^3): 66.97
HOMO energy (Hartree): -0.2752
LUMO energy (Hartree): -0.0094
HOMO-LUMO gap (Hartree): 0.2658
Electronic spatial extent r2 (Bohr^2): 1405.5356
Zero-point vibrational energy (Hartree): 0.106221
Internal energy at 0 K (Hartree): -378.677667
Internal energy at 298.15 K (Hartree): -378.668514
Enthalpy at 298.15 K (Hartree): -378.66757
Free energy at 298.15 K (Hartree): -378.714066
Heat capacity at 298.15 K (cal/mol K): 30.624
Atomization energy at 0 K (kcal/mol): -1386.712058812
Atomization energy at 298.15 K (kcal/mol): -1393.411344896
Atomization enthalpy at 298.15 K (kcal/mol): -1401.115900398
Atomization free energy at 298.15 K (kcal/mol): -1295.550688837