Molecule SMILES: CCC#CC1NC1C#C
Rotational constants A, B, C (GHz): 3.03421, 0.78051, 0.65668
Dipole moment mu (Debye): 1.4417
Isotropic polarizability alpha (Bohr^3): 89.26
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): 0.0241
HOMO-LUMO gap (Hartree): 0.2596
Electronic spatial extent r2 (Bohr^2): 1735.8567
Zero-point vibrational energy (Hartree): 0.145431
Internal energy at 0 K (Hartree): -364.722685
Internal energy at 298.15 K (Hartree): -364.712779
Enthalpy at 298.15 K (Hartree): -364.711835
Free energy at 298.15 K (Hartree): -364.759128
Heat capacity at 298.15 K (cal/mol K): 35.271
Atomization energy at 0 K (kcal/mol): -1796.0506122191
Atomization energy at 298.15 K (kcal/mol): -1805.8334775291
Atomization enthalpy at 298.15 K (kcal/mol): -1815.909389542
Atomization free energy at 298.15 K (kcal/mol): -1676.297422168