Molecule SMILES: C#CCC1COCC=C1
Rotational constants A, B, C (GHz): 4.12703, 0.95096, 0.81413
Dipole moment mu (Debye): 0.8738
Isotropic polarizability alpha (Bohr^3): 83.6
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): 0.0179
HOMO-LUMO gap (Hartree): 0.263
Electronic spatial extent r2 (Bohr^2): 1398.8381
Zero-point vibrational energy (Hartree): 0.1592
Internal energy at 0 K (Hartree): -385.859316
Internal energy at 298.15 K (Hartree): -385.850698
Enthalpy at 298.15 K (Hartree): -385.849754
Free energy at 298.15 K (Hartree): -385.89284
Heat capacity at 298.15 K (cal/mol K): 32.773
Atomization energy at 0 K (kcal/mol): -1893.716112979
Atomization energy at 298.15 K (kcal/mol): -1905.1957626251
Atomization enthalpy at 298.15 K (kcal/mol): -1915.864670643
Atomization free energy at 298.15 K (kcal/mol): -1765.497826518