Molecule SMILES: CC#Cc1c(nco1)O
Rotational constants A, B, C (GHz): 3.67297, 0.97607, 0.77488
Dipole moment mu (Debye): 0.4295
Isotropic polarizability alpha (Bohr^3): 80.68
HOMO energy (Hartree): -0.204
LUMO energy (Hartree): -0.018
HOMO-LUMO gap (Hartree): 0.186
Electronic spatial extent r2 (Bohr^2): 1410.2501
Zero-point vibrational energy (Hartree): 0.100578
Internal energy at 0 K (Hartree): -436.699239
Internal energy at 298.15 K (Hartree): -436.690747
Enthalpy at 298.15 K (Hartree): -436.689803
Free energy at 298.15 K (Hartree): -436.734165
Heat capacity at 298.15 K (cal/mol K): 29.602
Atomization energy at 0 K (kcal/mol): -1508.6715705071
Atomization energy at 298.15 K (kcal/mol): -1515.786267549
Atomization enthalpy at 298.15 K (kcal/mol): -1523.490195542
Atomization free energy at 298.15 K (kcal/mol): -1414.1963255031