Molecule SMILES: CC1C2OC(C#C)C12
Rotational constants A, B, C (GHz): 3.39873, 1.90587, 1.52023
Dipole moment mu (Debye): 1.7048
Isotropic polarizability alpha (Bohr^3): 70.03
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0191
HOMO-LUMO gap (Hartree): 0.257
Electronic spatial extent r2 (Bohr^2): 870.3645
Zero-point vibrational energy (Hartree): 0.129004
Internal energy at 0 K (Hartree): -346.519929
Internal energy at 298.15 K (Hartree): -346.512348
Enthalpy at 298.15 K (Hartree): -346.511403
Free energy at 298.15 K (Hartree): -346.551571
Heat capacity at 298.15 K (cal/mol K): 28.794
Atomization energy at 0 K (kcal/mol): -1584.938386858
Atomization energy at 298.15 K (kcal/mol): -1594.402477596
Atomization enthalpy at 298.15 K (kcal/mol): -1603.292397599
Atomization free energy at 298.15 K (kcal/mol): -1478.0372086361