Molecule SMILES: C#CCCc1n[nH]nn1
Rotational constants A, B, C (GHz): 7.17932, 0.73769, 0.69782
Dipole moment mu (Debye): 2.1634
Isotropic polarizability alpha (Bohr^3): 72.74
HOMO energy (Hartree): -0.2661
LUMO energy (Hartree): -0.0302
HOMO-LUMO gap (Hartree): 0.2359
Electronic spatial extent r2 (Bohr^2): 1530.0803
Zero-point vibrational energy (Hartree): 0.113269
Internal energy at 0 K (Hartree): -412.944316
Internal energy at 298.15 K (Hartree): -412.936076
Enthalpy at 298.15 K (Hartree): -412.935132
Free energy at 298.15 K (Hartree): -412.97875
Heat capacity at 298.15 K (cal/mol K): 29.022
Atomization energy at 0 K (kcal/mol): -1489.3135453661
Atomization energy at 298.15 K (kcal/mol): -1497.4742999111
Atomization enthalpy at 298.15 K (kcal/mol): -1505.7712239091
Atomization free energy at 298.15 K (kcal/mol): -1387.4318116351