Molecule SMILES: CCC#Cc1ccon1
Rotational constants A, B, C (GHz): 6.63615, 0.66431, 0.6084
Dipole moment mu (Debye): 2.9842
Isotropic polarizability alpha (Bohr^3): 84.37
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.0277
HOMO-LUMO gap (Hartree): 0.2182
Electronic spatial extent r2 (Bohr^2): 1792.1141
Zero-point vibrational energy (Hartree): 0.124174
Internal energy at 0 K (Hartree): -400.723389
Internal energy at 298.15 K (Hartree): -400.714838
Enthalpy at 298.15 K (Hartree): -400.713893
Free energy at 298.15 K (Hartree): -400.758354
Heat capacity at 298.15 K (cal/mol K): 30.15
Atomization energy at 0 K (kcal/mol): -1660.159145706
Atomization energy at 298.15 K (kcal/mol): -1669.014552714
Atomization enthalpy at 298.15 K (kcal/mol): -1677.903845208
Atomization free energy at 298.15 K (kcal/mol): -1552.5934354531