Molecule SMILES: O=CC#CCC1CCO1
Rotational constants A, B, C (GHz): 6.31662, 0.58233, 0.55005
Dipole moment mu (Debye): 5.0835
Isotropic polarizability alpha (Bohr^3): 81.06
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): -0.0571
HOMO-LUMO gap (Hartree): 0.2001
Electronic spatial extent r2 (Bohr^2): 1935.6274
Zero-point vibrational energy (Hartree): 0.134054
Internal energy at 0 K (Hartree): -421.782121
Internal energy at 298.15 K (Hartree): -421.772694
Enthalpy at 298.15 K (Hartree): -421.77175
Free energy at 298.15 K (Hartree): -421.819034
Heat capacity at 298.15 K (cal/mol K): 31.518
Atomization energy at 0 K (kcal/mol): -1708.9423228751
Atomization energy at 298.15 K (kcal/mol): -1718.136584743
Atomization enthalpy at 298.15 K (kcal/mol): -1727.619500751
Atomization free energy at 298.15 K (kcal/mol): -1595.9656025151