Molecule SMILES: NC(C#N)C#CCCO
Rotational constants A, B, C (GHz): 3.35933, 0.60025, 0.53256
Dipole moment mu (Debye): 1.7077
Isotropic polarizability alpha (Bohr^3): 78.43
HOMO energy (Hartree): -0.2705
LUMO energy (Hartree): 0.0044
HOMO-LUMO gap (Hartree): 0.2749
Electronic spatial extent r2 (Bohr^2): 2005.605
Zero-point vibrational energy (Hartree): 0.134536
Internal energy at 0 K (Hartree): -417.970673
Internal energy at 298.15 K (Hartree): -417.960135
Enthalpy at 298.15 K (Hartree): -417.959191
Free energy at 298.15 K (Hartree): -418.008459
Heat capacity at 298.15 K (cal/mol K): 35.631
Atomization energy at 0 K (kcal/mol): -1666.385290004
Atomization energy at 298.15 K (kcal/mol): -1674.881761864
Atomization enthalpy at 298.15 K (kcal/mol): -1684.364677872
Atomization free energy at 298.15 K (kcal/mol): -1553.596194835