Molecule SMILES: CC#Cc1c(cco1)N
Rotational constants A, B, C (GHz): 3.47479, 0.99303, 0.77681
Dipole moment mu (Debye): 1.8068
Isotropic polarizability alpha (Bohr^3): 89.22
HOMO energy (Hartree): -0.1824
LUMO energy (Hartree): 0.0003
HOMO-LUMO gap (Hartree): 0.1826
Electronic spatial extent r2 (Bohr^2): 1440.2662
Zero-point vibrational energy (Hartree): 0.124233
Internal energy at 0 K (Hartree): -400.756504
Internal energy at 298.15 K (Hartree): -400.747513
Enthalpy at 298.15 K (Hartree): -400.746568
Free energy at 298.15 K (Hartree): -400.791655
Heat capacity at 298.15 K (cal/mol K): 32.167
Atomization energy at 0 K (kcal/mol): -1680.939106241
Atomization energy at 298.15 K (kcal/mol): -1689.5184092891
Atomization enthalpy at 298.15 K (kcal/mol): -1698.407701783
Atomization free energy at 298.15 K (kcal/mol): -1573.4901126621