Molecule SMILES: CC1(CC#C)CCO1
Rotational constants A, B, C (GHz): 3.98172, 1.39179, 1.31097
Dipole moment mu (Debye): 2.0205
Isotropic polarizability alpha (Bohr^3): 73.22
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0478
HOMO-LUMO gap (Hartree): 0.2897
Electronic spatial extent r2 (Bohr^2): 1016.5348
Zero-point vibrational energy (Hartree): 0.151436
Internal energy at 0 K (Hartree): -347.758524
Internal energy at 298.15 K (Hartree): -347.749859
Enthalpy at 298.15 K (Hartree): -347.748915
Free energy at 298.15 K (Hartree): -347.791976
Heat capacity at 298.15 K (cal/mol K): 31.874
Atomization energy at 0 K (kcal/mol): -1734.3162767991
Atomization energy at 298.15 K (kcal/mol): -1744.8772532691
Atomization enthalpy at 298.15 K (kcal/mol): -1754.953792791
Atomization free energy at 298.15 K (kcal/mol): -1615.179928095