Molecule SMILES: CCC#Cc1cnco1
Rotational constants A, B, C (GHz): 6.8085, 0.66635, 0.61154
Dipole moment mu (Debye): 2.4608
Isotropic polarizability alpha (Bohr^3): 87.26
HOMO energy (Hartree): -0.2232
LUMO energy (Hartree): -0.024
HOMO-LUMO gap (Hartree): 0.1992
Electronic spatial extent r2 (Bohr^2): 1784.423
Zero-point vibrational energy (Hartree): 0.124834
Internal energy at 0 K (Hartree): -400.762398
Internal energy at 298.15 K (Hartree): -400.753877
Enthalpy at 298.15 K (Hartree): -400.752933
Free energy at 298.15 K (Hartree): -400.79746
Heat capacity at 298.15 K (cal/mol K): 29.835
Atomization energy at 0 K (kcal/mol): -1684.6376442871
Atomization energy at 298.15 K (kcal/mol): -1693.5118765651
Atomization enthalpy at 298.15 K (kcal/mol): -1702.401796568
Atomization free energy at 298.15 K (kcal/mol): -1577.1328024071