Molecule SMILES: CCC#Cc1cn[nH]n1
Rotational constants A, B, C (GHz): 6.79999, 0.66309, 0.60872
Dipole moment mu (Debye): 0.8677
Isotropic polarizability alpha (Bohr^3): 84.48
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): -0.0167
HOMO-LUMO gap (Hartree): 0.217
Electronic spatial extent r2 (Bohr^2): 1787.8666
Zero-point vibrational energy (Hartree): 0.126009
Internal energy at 0 K (Hartree): -396.916359
Internal energy at 298.15 K (Hartree): -396.907839
Enthalpy at 298.15 K (Hartree): -396.906895
Free energy at 298.15 K (Hartree): -396.951322
Heat capacity at 298.15 K (cal/mol K): 29.842
Atomization energy at 0 K (kcal/mol): -1620.374447597
Atomization energy at 298.15 K (kcal/mol): -1629.2486798751
Atomization enthalpy at 298.15 K (kcal/mol): -1638.138599878
Atomization free energy at 298.15 K (kcal/mol): -1512.4472921601