Molecule SMILES: C#Cc1c(cccn1)O
Rotational constants A, B, C (GHz): 3.11814, 1.54785, 1.03438
Dipole moment mu (Debye): 1.2429
Isotropic polarizability alpha (Bohr^3): 82.12
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): -0.0463
HOMO-LUMO gap (Hartree): 0.1844
Electronic spatial extent r2 (Bohr^2): 1070.8386
Zero-point vibrational energy (Hartree): 0.101976
Internal energy at 0 K (Hartree): -399.579532
Internal energy at 298.15 K (Hartree): -399.572216
Enthalpy at 298.15 K (Hartree): -399.571271
Free energy at 298.15 K (Hartree): -399.611169
Heat capacity at 298.15 K (cal/mol K): 28.489
Atomization energy at 0 K (kcal/mol): -1570.230203407
Atomization energy at 298.15 K (kcal/mol): -1578.083478542
Atomization enthalpy at 298.15 K (kcal/mol): -1585.786779026
Atomization free energy at 298.15 K (kcal/mol): -1473.9471049741