Molecule SMILES: C#CC1=CCOC2CC12
Rotational constants A, B, C (GHz): 3.20915, 1.35908, 1.02012
Dipole moment mu (Debye): 0.8566
Isotropic polarizability alpha (Bohr^3): 83.63
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): -0.0234
HOMO-LUMO gap (Hartree): 0.2043
Electronic spatial extent r2 (Bohr^2): 1146.1765
Zero-point vibrational energy (Hartree): 0.13591
Internal energy at 0 K (Hartree): -384.644119
Internal energy at 298.15 K (Hartree): -384.636259
Enthalpy at 298.15 K (Hartree): -384.635315
Free energy at 298.15 K (Hartree): -384.676413
Heat capacity at 298.15 K (cal/mol K): 30.685
Atomization energy at 0 K (kcal/mol): -1759.02067862
Atomization energy at 298.15 K (kcal/mol): -1769.1988746001
Atomization enthalpy at 298.15 K (kcal/mol): -1778.681790608
Atomization free energy at 298.15 K (kcal/mol): -1643.4015178611