Molecule SMILES: C#CCC1CC=CCO1
Rotational constants A, B, C (GHz): 3.8542, 1.02046, 0.85028
Dipole moment mu (Debye): 1.5861
Isotropic polarizability alpha (Bohr^3): 82.75
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): 0.0204
HOMO-LUMO gap (Hartree): 0.2673
Electronic spatial extent r2 (Bohr^2): 1355.4919
Zero-point vibrational energy (Hartree): 0.158817
Internal energy at 0 K (Hartree): -385.862929
Internal energy at 298.15 K (Hartree): -385.854273
Enthalpy at 298.15 K (Hartree): -385.853329
Free energy at 298.15 K (Hartree): -385.896472
Heat capacity at 298.15 K (cal/mol K): 32.962
Atomization energy at 0 K (kcal/mol): -1895.9833029961
Atomization energy at 298.15 K (kcal/mol): -1907.4391073001
Atomization enthalpy at 298.15 K (kcal/mol): -1918.108015318
Atomization free energy at 298.15 K (kcal/mol): -1767.7769392061