Molecule SMILES: C1OC1C#CC1CCC1
Rotational constants A, B, C (GHz): 6.40691, 0.59221, 0.56911
Dipole moment mu (Debye): 2.174
Isotropic polarizability alpha (Bohr^3): 88.48
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.025
HOMO-LUMO gap (Hartree): 0.2675
Electronic spatial extent r2 (Bohr^2): 1957.3372
Zero-point vibrational energy (Hartree): 0.158923
Internal energy at 0 K (Hartree): -385.825141
Internal energy at 298.15 K (Hartree): -385.816146
Enthalpy at 298.15 K (Hartree): -385.815202
Free energy at 298.15 K (Hartree): -385.861544
Heat capacity at 298.15 K (cal/mol K): 32.193
Atomization energy at 0 K (kcal/mol): -1872.270992904
Atomization energy at 298.15 K (kcal/mol): -1883.5140716571
Atomization enthalpy at 298.15 K (kcal/mol): -1894.182979675
Atomization free energy at 298.15 K (kcal/mol): -1745.8593048541