Molecule SMILES: CC#CCc1cnco1
Rotational constants A, B, C (GHz): 4.38353, 0.79249, 0.73967
Dipole moment mu (Debye): 2.083
Isotropic polarizability alpha (Bohr^3): 78.65
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.003
HOMO-LUMO gap (Hartree): 0.2426
Electronic spatial extent r2 (Bohr^2): 1552.5017
Zero-point vibrational energy (Hartree): 0.124213
Internal energy at 0 K (Hartree): -400.756842
Internal energy at 298.15 K (Hartree): -400.748014
Enthalpy at 298.15 K (Hartree): -400.74707
Free energy at 298.15 K (Hartree): -400.793032
Heat capacity at 298.15 K (cal/mol K): 30.125
Atomization energy at 0 K (kcal/mol): -1681.1512042831
Atomization energy at 298.15 K (kcal/mol): -1689.8327912981
Atomization enthalpy at 298.15 K (kcal/mol): -1698.722711301
Atomization free energy at 298.15 K (kcal/mol): -1574.3541925551