Molecule SMILES: Cc1c(oc(n1)C)C#C
Rotational constants A, B, C (GHz): 2.81005, 1.3347, 0.91517
Dipole moment mu (Debye): 0.5637
Isotropic polarizability alpha (Bohr^3): 84.5
HOMO energy (Hartree): -0.2189
LUMO energy (Hartree): -0.022
HOMO-LUMO gap (Hartree): 0.1969
Electronic spatial extent r2 (Bohr^2): 1249.3598
Zero-point vibrational energy (Hartree): 0.122462
Internal energy at 0 K (Hartree): -400.773287
Internal energy at 298.15 K (Hartree): -400.764281
Enthalpy at 298.15 K (Hartree): -400.763337
Free energy at 298.15 K (Hartree): -400.807116
Heat capacity at 298.15 K (cal/mol K): 32.371
Atomization energy at 0 K (kcal/mol): -1691.470589788
Atomization energy at 298.15 K (kcal/mol): -1700.040480201
Atomization enthalpy at 298.15 K (kcal/mol): -1708.930400204
Atomization free energy at 298.15 K (kcal/mol): -1583.192029311