Molecule SMILES: C#CC1C2OC1C21CC1
Rotational constants A, B, C (GHz): 5.08418, 1.08294, 1.00089
Dipole moment mu (Debye): 2.0708
Isotropic polarizability alpha (Bohr^3): 80.61
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0393
HOMO-LUMO gap (Hartree): 0.2798
Electronic spatial extent r2 (Bohr^2): 1198.7336
Zero-point vibrational energy (Hartree): 0.134125
Internal energy at 0 K (Hartree): -384.555206
Internal energy at 298.15 K (Hartree): -384.54738
Enthalpy at 298.15 K (Hartree): -384.546436
Free energy at 298.15 K (Hartree): -384.587298
Heat capacity at 298.15 K (cal/mol K): 30.961
Atomization energy at 0 K (kcal/mol): -1703.226970903
Atomization energy at 298.15 K (kcal/mol): -1713.426502189
Atomization enthalpy at 298.15 K (kcal/mol): -1722.909418197
Atomization free energy at 298.15 K (kcal/mol): -1587.481053326