Molecule SMILES: C#CCCC1=NCCO1
Rotational constants A, B, C (GHz): 6.28716, 0.71964, 0.65618
Dipole moment mu (Debye): 1.8132
Isotropic polarizability alpha (Bohr^3): 79.66
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0254
HOMO-LUMO gap (Hartree): 0.271
Electronic spatial extent r2 (Bohr^2): 1665.7841
Zero-point vibrational energy (Hartree): 0.147157
Internal energy at 0 K (Hartree): -401.9388
Internal energy at 298.15 K (Hartree): -401.929642
Enthalpy at 298.15 K (Hartree): -401.928698
Free energy at 298.15 K (Hartree): -401.97418
Heat capacity at 298.15 K (cal/mol K): 32.259
Atomization energy at 0 K (kcal/mol): -1794.9888669911
Atomization energy at 298.15 K (kcal/mol): -1805.2404815241
Atomization enthalpy at 298.15 K (kcal/mol): -1815.316393537
Atomization free energy at 298.15 K (kcal/mol): -1674.3126112011