Molecule SMILES: C#CCC12CC1OCC2
Rotational constants A, B, C (GHz): 3.88157, 1.06064, 0.96201
Dipole moment mu (Debye): 0.7937
Isotropic polarizability alpha (Bohr^3): 79.84
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): 0.0509
HOMO-LUMO gap (Hartree): 0.2807
Electronic spatial extent r2 (Bohr^2): 1259.3327
Zero-point vibrational energy (Hartree): 0.158989
Internal energy at 0 K (Hartree): -385.843788
Internal energy at 298.15 K (Hartree): -385.835355
Enthalpy at 298.15 K (Hartree): -385.834411
Free energy at 298.15 K (Hartree): -385.877042
Heat capacity at 298.15 K (cal/mol K): 32.572
Atomization energy at 0 K (kcal/mol): -1883.9721532271
Atomization energy at 298.15 K (kcal/mol): -1895.5678920381
Atomization enthalpy at 298.15 K (kcal/mol): -1906.236800056
Atomization free energy at 298.15 K (kcal/mol): -1755.5844393361