Molecule SMILES: C#CC1CC2CC1O2
Rotational constants A, B, C (GHz): 4.83355, 1.63709, 1.56099
Dipole moment mu (Debye): 1.969
Isotropic polarizability alpha (Bohr^3): 69.82
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0498
HOMO-LUMO gap (Hartree): 0.2931
Electronic spatial extent r2 (Bohr^2): 858.1783
Zero-point vibrational energy (Hartree): 0.131425
Internal energy at 0 K (Hartree): -346.546309
Internal energy at 298.15 K (Hartree): -346.539687
Enthalpy at 298.15 K (Hartree): -346.538743
Free energy at 298.15 K (Hartree): -346.57694
Heat capacity at 298.15 K (cal/mol K): 26.394
Atomization energy at 0 K (kcal/mol): -1601.4920742781
Atomization energy at 298.15 K (kcal/mol): -1611.5579461471
Atomization enthalpy at 298.15 K (kcal/mol): -1620.448493659
Atomization free energy at 298.15 K (kcal/mol): -1493.956484457