Molecule SMILES: CC#Cc1c(nco1)C
Rotational constants A, B, C (GHz): 3.46585, 0.98371, 0.77361
Dipole moment mu (Debye): 2.1321
Isotropic polarizability alpha (Bohr^3): 87
HOMO energy (Hartree): -0.216
LUMO energy (Hartree): -0.0185
HOMO-LUMO gap (Hartree): 0.1974
Electronic spatial extent r2 (Bohr^2): 1449.9899
Zero-point vibrational energy (Hartree): 0.123507
Internal energy at 0 K (Hartree): -400.773089
Internal energy at 298.15 K (Hartree): -400.763993
Enthalpy at 298.15 K (Hartree): -400.763049
Free energy at 298.15 K (Hartree): -400.809348
Heat capacity at 298.15 K (cal/mol K): 31.18
Atomization energy at 0 K (kcal/mol): -1691.3463430061
Atomization energy at 298.15 K (kcal/mol): -1699.8597576091
Atomization enthalpy at 298.15 K (kcal/mol): -1708.749677612
Atomization free energy at 298.15 K (kcal/mol): -1584.5926293991