Molecule SMILES: C#CCCn1cnnn1
Rotational constants A, B, C (GHz): 7.15069, 0.7583, 0.72033
Dipole moment mu (Debye): 5.3559
Isotropic polarizability alpha (Bohr^3): 72.62
HOMO energy (Hartree): -0.2845
LUMO energy (Hartree): -0.0212
HOMO-LUMO gap (Hartree): 0.2632
Electronic spatial extent r2 (Bohr^2): 1490.3843
Zero-point vibrational energy (Hartree): 0.112745
Internal energy at 0 K (Hartree): -412.934368
Internal energy at 298.15 K (Hartree): -412.926165
Enthalpy at 298.15 K (Hartree): -412.925221
Free energy at 298.15 K (Hartree): -412.968662
Heat capacity at 298.15 K (cal/mol K): 28.759
Atomization energy at 0 K (kcal/mol): -1483.071085834
Atomization energy at 298.15 K (kcal/mol): -1491.2550582121
Atomization enthalpy at 298.15 K (kcal/mol): -1499.5519822101
Atomization free energy at 298.15 K (kcal/mol): -1381.101500843