Molecule SMILES: CC#CCc1nc[nH]n1
Rotational constants A, B, C (GHz): 4.42211, 0.78677, 0.74562
Dipole moment mu (Debye): 2.4457
Isotropic polarizability alpha (Bohr^3): 78.16
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0086
HOMO-LUMO gap (Hartree): 0.2488
Electronic spatial extent r2 (Bohr^2): 1551.8754
Zero-point vibrational energy (Hartree): 0.125274
Internal energy at 0 K (Hartree): -396.933418
Internal energy at 298.15 K (Hartree): -396.924533
Enthalpy at 298.15 K (Hartree): -396.923589
Free energy at 298.15 K (Hartree): -396.970961
Heat capacity at 298.15 K (cal/mol K): 30.213
Atomization energy at 0 K (kcal/mol): -1631.0791236281
Atomization energy at 298.15 K (kcal/mol): -1639.7243151211
Atomization enthalpy at 298.15 K (kcal/mol): -1648.614235124
Atomization free energy at 298.15 K (kcal/mol): -1524.7709414111