Molecule SMILES: C#CCC1OCC=C1
Rotational constants A, B, C (GHz): 5.64257, 1.2706, 1.09948
Dipole moment mu (Debye): 2.1115
Isotropic polarizability alpha (Bohr^3): 72.46
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0098
HOMO-LUMO gap (Hartree): 0.2437
Electronic spatial extent r2 (Bohr^2): 1060.7092
Zero-point vibrational energy (Hartree): 0.129488
Internal energy at 0 K (Hartree): -346.569494
Internal energy at 298.15 K (Hartree): -346.561738
Enthalpy at 298.15 K (Hartree): -346.560794
Free energy at 298.15 K (Hartree): -346.602121
Heat capacity at 298.15 K (cal/mol K): 28.419
Atomization energy at 0 K (kcal/mol): -1616.0408704431
Atomization energy at 298.15 K (kcal/mol): -1625.395147106
Atomization enthalpy at 298.15 K (kcal/mol): -1634.285694618
Atomization free energy at 298.15 K (kcal/mol): -1509.7577885861