Molecule SMILES: CCC#Cc1c[nH]nc1
Rotational constants A, B, C (GHz): 6.63524, 0.64865, 0.59523
Dipole moment mu (Debye): 2.2901
Isotropic polarizability alpha (Bohr^3): 88.58
HOMO energy (Hartree): -0.2142
LUMO energy (Hartree): 0.0082
HOMO-LUMO gap (Hartree): 0.2224
Electronic spatial extent r2 (Bohr^2): 1837.9887
Zero-point vibrational energy (Hartree): 0.137535
Internal energy at 0 K (Hartree): -380.875972
Internal energy at 298.15 K (Hartree): -380.867232
Enthalpy at 298.15 K (Hartree): -380.866288
Free energy at 298.15 K (Hartree): -380.911104
Heat capacity at 298.15 K (cal/mol K): 31.156
Atomization energy at 0 K (kcal/mol): -1743.6354129581
Atomization energy at 298.15 K (kcal/mol): -1753.2607735091
Atomization enthalpy at 298.15 K (kcal/mol): -1762.743689517
Atomization free energy at 298.15 K (kcal/mol): -1629.4369325751