Molecule SMILES: C#CC1=CC2OC3C2C13
Rotational constants A, B, C (GHz): 4.38735, 1.29798, 1.19202
Dipole moment mu (Debye): 1.5525
Isotropic polarizability alpha (Bohr^3): 79.69
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): -0.0342
HOMO-LUMO gap (Hartree): 0.1933
Electronic spatial extent r2 (Bohr^2): 1029.9628
Zero-point vibrational energy (Hartree): 0.112664
Internal energy at 0 K (Hartree): -383.410867
Internal energy at 298.15 K (Hartree): -383.404101
Enthalpy at 298.15 K (Hartree): -383.403157
Free energy at 298.15 K (Hartree): -383.441888
Heat capacity at 298.15 K (cal/mol K): 27.636
Atomization energy at 0 K (kcal/mol): -1612.995569266
Atomization energy at 298.15 K (kcal/mol): -1622.0831546041
Atomization enthalpy at 298.15 K (kcal/mol): -1630.380078602
Atomization free energy at 298.15 K (kcal/mol): -1509.9485513221