Molecule SMILES: C#CC1=CC2C3OC1C23
Rotational constants A, B, C (GHz): 4.40053, 1.3504, 1.19181
Dipole moment mu (Debye): 1.9661
Isotropic polarizability alpha (Bohr^3): 80.82
HOMO energy (Hartree): -0.218
LUMO energy (Hartree): -0.03
HOMO-LUMO gap (Hartree): 0.188
Electronic spatial extent r2 (Bohr^2): 1018.728
Zero-point vibrational energy (Hartree): 0.112667
Internal energy at 0 K (Hartree): -383.411811
Internal energy at 298.15 K (Hartree): -383.405026
Enthalpy at 298.15 K (Hartree): -383.404082
Free energy at 298.15 K (Hartree): -383.442843
Heat capacity at 298.15 K (cal/mol K): 27.656
Atomization energy at 0 K (kcal/mol): -1613.5879377621
Atomization energy at 298.15 K (kcal/mol): -1622.6636004291
Atomization enthalpy at 298.15 K (kcal/mol): -1630.960524427
Atomization free energy at 298.15 K (kcal/mol): -1510.5478224171