Molecule SMILES: C#CCCc1ncno1
Rotational constants A, B, C (GHz): 7.0685, 0.74927, 0.70762
Dipole moment mu (Debye): 1.3974
Isotropic polarizability alpha (Bohr^3): 73.09
HOMO energy (Hartree): -0.2748
LUMO energy (Hartree): -0.0302
HOMO-LUMO gap (Hartree): 0.2446
Electronic spatial extent r2 (Bohr^2): 1517.5032
Zero-point vibrational energy (Hartree): 0.112326
Internal energy at 0 K (Hartree): -416.77919
Internal energy at 298.15 K (Hartree): -416.77094
Enthalpy at 298.15 K (Hartree): -416.769996
Free energy at 298.15 K (Hartree): -416.81371
Heat capacity at 298.15 K (cal/mol K): 29.006
Atomization energy at 0 K (kcal/mol): -1546.5706040711
Atomization energy at 298.15 K (kcal/mol): -1554.7257110351
Atomization enthalpy at 298.15 K (kcal/mol): -1563.022635033
Atomization free energy at 298.15 K (kcal/mol): -1445.1030262801