Molecule SMILES: CCC#Cc1cnoc1
Rotational constants A, B, C (GHz): 6.67976, 0.6452, 0.59268
Dipole moment mu (Debye): 3.5091
Isotropic polarizability alpha (Bohr^3): 84.18
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): -0.0227
HOMO-LUMO gap (Hartree): 0.2111
Electronic spatial extent r2 (Bohr^2): 1824.2063
Zero-point vibrational energy (Hartree): 0.124259
Internal energy at 0 K (Hartree): -400.724741
Internal energy at 298.15 K (Hartree): -400.716173
Enthalpy at 298.15 K (Hartree): -400.715229
Free energy at 298.15 K (Hartree): -400.759743
Heat capacity at 298.15 K (cal/mol K): 30.154
Atomization energy at 0 K (kcal/mol): -1661.0075378741
Atomization energy at 298.15 K (kcal/mol): -1669.8522772291
Atomization enthalpy at 298.15 K (kcal/mol): -1678.742197232
Atomization free energy at 298.15 K (kcal/mol): -1553.4650454541