Molecule SMILES: C#CC#CC#CCC#N
Rotational constants A, B, C (GHz): 10.01188, 0.45242, 0.43402
Dipole moment mu (Debye): 3.5795
Isotropic polarizability alpha (Bohr^3): 106.24
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): -0.0657
HOMO-LUMO gap (Hartree): 0.1849
Electronic spatial extent r2 (Bohr^2): 2296.4458
Zero-point vibrational energy (Hartree): 0.075473
Internal energy at 0 K (Hartree): -361.148398
Internal energy at 298.15 K (Hartree): -361.139414
Enthalpy at 298.15 K (Hartree): -361.13847
Free energy at 298.15 K (Hartree): -361.183073
Heat capacity at 298.15 K (cal/mol K): 31.017
Atomization energy at 0 K (kcal/mol): -1436.708210878
Atomization energy at 298.15 K (kcal/mol): -1441.7383230221
Atomization enthalpy at 298.15 K (kcal/mol): -1448.256259005
Atomization free energy at 298.15 K (kcal/mol): -1355.9584702311