Molecule SMILES: C#CC1CC1CCC#N
Rotational constants A, B, C (GHz): 3.11787, 0.7932, 0.67128
Dipole moment mu (Debye): 4.2452
Isotropic polarizability alpha (Bohr^3): 83.18
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): 0.033
HOMO-LUMO gap (Hartree): 0.2873
Electronic spatial extent r2 (Bohr^2): 1624.5483
Zero-point vibrational energy (Hartree): 0.14629
Internal energy at 0 K (Hartree): -364.785767
Internal energy at 298.15 K (Hartree): -364.77635
Enthalpy at 298.15 K (Hartree): -364.775406
Free energy at 298.15 K (Hartree): -364.820968
Heat capacity at 298.15 K (cal/mol K): 34.108
Atomization energy at 0 K (kcal/mol): -1835.6351349571
Atomization energy at 298.15 K (kcal/mol): -1845.7248521681
Atomization enthalpy at 298.15 K (kcal/mol): -1855.800764181
Atomization free energy at 298.15 K (kcal/mol): -1715.1025787281