Molecule SMILES: C#CC1=CC2C3OC2C13
Rotational constants A, B, C (GHz): 5.16621, 1.17981, 1.07015
Dipole moment mu (Debye): 1.3792
Isotropic polarizability alpha (Bohr^3): 80.41
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): -0.0405
HOMO-LUMO gap (Hartree): 0.1842
Electronic spatial extent r2 (Bohr^2): 1091.8446
Zero-point vibrational energy (Hartree): 0.112113
Internal energy at 0 K (Hartree): -383.379864
Internal energy at 298.15 K (Hartree): -383.373064
Enthalpy at 298.15 K (Hartree): -383.37212
Free energy at 298.15 K (Hartree): -383.410945
Heat capacity at 298.15 K (cal/mol K): 27.648
Atomization energy at 0 K (kcal/mol): -1593.5409077391
Atomization energy at 298.15 K (kcal/mol): -1602.6071577711
Atomization enthalpy at 298.15 K (kcal/mol): -1610.904081769
Atomization free energy at 298.15 K (kcal/mol): -1490.5315403351