Molecule SMILES: C#CCCn1cnnc1
Rotational constants A, B, C (GHz): 6.92189, 0.74134, 0.70693
Dipole moment mu (Debye): 5.5494
Isotropic polarizability alpha (Bohr^3): 75.85
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): 0.0083
HOMO-LUMO gap (Hartree): 0.2609
Electronic spatial extent r2 (Bohr^2): 1531.1299
Zero-point vibrational energy (Hartree): 0.124929
Internal energy at 0 K (Hartree): -396.906286
Internal energy at 298.15 K (Hartree): -396.89795
Enthalpy at 298.15 K (Hartree): -396.897006
Free energy at 298.15 K (Hartree): -396.94054
Heat capacity at 298.15 K (cal/mol K): 29.737
Atomization energy at 0 K (kcal/mol): -1614.0535494401
Atomization energy at 298.15 K (kcal/mol): -1623.043243374
Atomization enthalpy at 298.15 K (kcal/mol): -1631.933163377
Atomization free energy at 298.15 K (kcal/mol): -1505.681490122