Molecule SMILES: C#CCCc1conn1
Rotational constants A, B, C (GHz): 6.96933, 0.72011, 0.67992
Dipole moment mu (Debye): 3.2262
Isotropic polarizability alpha (Bohr^3): 73.4
HOMO energy (Hartree): -0.2667
LUMO energy (Hartree): -0.0429
HOMO-LUMO gap (Hartree): 0.2237
Electronic spatial extent r2 (Bohr^2): 1560.9151
Zero-point vibrational energy (Hartree): 0.111241
Internal energy at 0 K (Hartree): -416.753584
Internal energy at 298.15 K (Hartree): -416.745255
Enthalpy at 298.15 K (Hartree): -416.744311
Free energy at 298.15 K (Hartree): -416.787765
Heat capacity at 298.15 K (cal/mol K): 29.721
Atomization energy at 0 K (kcal/mol): -1530.5026086171
Atomization energy at 298.15 K (kcal/mol): -1538.6081423701
Atomization enthalpy at 298.15 K (kcal/mol): -1546.905066368
Atomization free energy at 298.15 K (kcal/mol): -1428.822305275