Molecule SMILES: NC(CC#N)C#CCO
Rotational constants A, B, C (GHz): 4.21354, 0.58807, 0.52941
Dipole moment mu (Debye): 4.459
Isotropic polarizability alpha (Bohr^3): 79.23
HOMO energy (Hartree): -0.2602
LUMO energy (Hartree): 0.0072
HOMO-LUMO gap (Hartree): 0.2675
Electronic spatial extent r2 (Bohr^2): 1981.3529
Zero-point vibrational energy (Hartree): 0.134702
Internal energy at 0 K (Hartree): -417.974159
Internal energy at 298.15 K (Hartree): -417.963671
Enthalpy at 298.15 K (Hartree): -417.962726
Free energy at 298.15 K (Hartree): -418.012013
Heat capacity at 298.15 K (cal/mol K): 35.536
Atomization energy at 0 K (kcal/mol): -1668.572786378
Atomization energy at 298.15 K (kcal/mol): -1677.100633688
Atomization enthalpy at 298.15 K (kcal/mol): -1686.582922187
Atomization free energy at 298.15 K (kcal/mol): -1555.826361821