Molecule SMILES: Cc1c(oc(n1)C#C)C
Rotational constants A, B, C (GHz): 3.49582, 1.15812, 0.87942
Dipole moment mu (Debye): 1.9654
Isotropic polarizability alpha (Bohr^3): 85.69
HOMO energy (Hartree): -0.2213
LUMO energy (Hartree): -0.0305
HOMO-LUMO gap (Hartree): 0.1908
Electronic spatial extent r2 (Bohr^2): 1291.9176
Zero-point vibrational energy (Hartree): 0.12244
Internal energy at 0 K (Hartree): -400.766523
Internal energy at 298.15 K (Hartree): -400.757548
Enthalpy at 298.15 K (Hartree): -400.756604
Free energy at 298.15 K (Hartree): -400.800336
Heat capacity at 298.15 K (cal/mol K): 32.257
Atomization energy at 0 K (kcal/mol): -1687.226118912
Atomization energy at 298.15 K (kcal/mol): -1695.815462104
Atomization enthalpy at 298.15 K (kcal/mol): -1704.705382107
Atomization free energy at 298.15 K (kcal/mol): -1578.9375182911