Molecule SMILES: C#CCCC1C2COC12
Rotational constants A, B, C (GHz): 4.42766, 0.78238, 0.75413
Dipole moment mu (Debye): 2.0551
Isotropic polarizability alpha (Bohr^3): 81.34
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0558
HOMO-LUMO gap (Hartree): 0.2936
Electronic spatial extent r2 (Bohr^2): 1542.1609
Zero-point vibrational energy (Hartree): 0.15809
Internal energy at 0 K (Hartree): -385.806848
Internal energy at 298.15 K (Hartree): -385.798032
Enthalpy at 298.15 K (Hartree): -385.797088
Free energy at 298.15 K (Hartree): -385.841365
Heat capacity at 298.15 K (cal/mol K): 32.851
Atomization energy at 0 K (kcal/mol): -1860.7919707671
Atomization energy at 298.15 K (kcal/mol): -1872.1473736311
Atomization enthalpy at 298.15 K (kcal/mol): -1882.816281649
Atomization free energy at 298.15 K (kcal/mol): -1733.1968007431