Molecule SMILES: OC12CCC1C2C#C
Rotational constants A, B, C (GHz): 3.34748, 1.79854, 1.50802
Dipole moment mu (Debye): 0.6894
Isotropic polarizability alpha (Bohr^3): 70.92
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): 0.049
HOMO-LUMO gap (Hartree): 0.2832
Electronic spatial extent r2 (Bohr^2): 883.0922
Zero-point vibrational energy (Hartree): 0.129286
Internal energy at 0 K (Hartree): -346.537043
Internal energy at 298.15 K (Hartree): -346.529426
Enthalpy at 298.15 K (Hartree): -346.528482
Free energy at 298.15 K (Hartree): -346.568479
Heat capacity at 298.15 K (cal/mol K): 29.635
Atomization energy at 0 K (kcal/mol): -1595.677575884
Atomization energy at 298.15 K (kcal/mol): -1605.1190762981
Atomization enthalpy at 298.15 K (kcal/mol): -1614.00962381
Atomization free energy at 298.15 K (kcal/mol): -1488.6471308081