Molecule SMILES: CCC#Cc1ncon1
Rotational constants A, B, C (GHz): 6.85314, 0.67412, 0.61844
Dipole moment mu (Debye): 1.436
Isotropic polarizability alpha (Bohr^3): 79.82
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): -0.0413
HOMO-LUMO gap (Hartree): 0.2166
Electronic spatial extent r2 (Bohr^2): 1750.1951
Zero-point vibrational energy (Hartree): 0.112651
Internal energy at 0 K (Hartree): -416.785275
Internal energy at 298.15 K (Hartree): -416.77689
Enthalpy at 298.15 K (Hartree): -416.775946
Free energy at 298.15 K (Hartree): -416.820158
Heat capacity at 298.15 K (cal/mol K): 28.959
Atomization energy at 0 K (kcal/mol): -1550.3889963361
Atomization energy at 298.15 K (kcal/mol): -1558.459389585
Atomization enthalpy at 298.15 K (kcal/mol): -1566.756313583
Atomization free energy at 298.15 K (kcal/mol): -1449.1492043121