Molecule SMILES: CC1CC2C(O)C12C#C
Rotational constants A, B, C (GHz): 2.21521, 1.4423, 1.24707
Dipole moment mu (Debye): 1.8275
Isotropic polarizability alpha (Bohr^3): 83.66
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): 0.0348
HOMO-LUMO gap (Hartree): 0.2661
Electronic spatial extent r2 (Bohr^2): 1132.8188
Zero-point vibrational energy (Hartree): 0.157495
Internal energy at 0 K (Hartree): -385.828263
Internal energy at 298.15 K (Hartree): -385.819139
Enthalpy at 298.15 K (Hartree): -385.818194
Free energy at 298.15 K (Hartree): -385.86146
Heat capacity at 298.15 K (cal/mol K): 35.248
Atomization energy at 0 K (kcal/mol): -1874.230076002
Atomization energy at 298.15 K (kcal/mol): -1885.3922060941
Atomization enthalpy at 298.15 K (kcal/mol): -1896.060486603
Atomization free energy at 298.15 K (kcal/mol): -1745.8065940981