Molecule SMILES: C#CCCN1CC1C#C
Rotational constants A, B, C (GHz): 3.18544, 0.83068, 0.69614
Dipole moment mu (Debye): 0.9713
Isotropic polarizability alpha (Bohr^3): 85.16
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0293
HOMO-LUMO gap (Hartree): 0.2646
Electronic spatial extent r2 (Bohr^2): 1588.4464
Zero-point vibrational energy (Hartree): 0.144576
Internal energy at 0 K (Hartree): -364.709572
Internal energy at 298.15 K (Hartree): -364.699947
Enthalpy at 298.15 K (Hartree): -364.699003
Free energy at 298.15 K (Hartree): -364.744703
Heat capacity at 298.15 K (cal/mol K): 35.284
Atomization energy at 0 K (kcal/mol): -1787.822086702
Atomization energy at 298.15 K (kcal/mol): -1797.7812820411
Atomization enthalpy at 298.15 K (kcal/mol): -1807.857194054
Atomization free energy at 298.15 K (kcal/mol): -1667.2456048431