Molecule SMILES: CC1(CC2CC12O)C#C
Rotational constants A, B, C (GHz): 2.37746, 1.54924, 1.3548
Dipole moment mu (Debye): 1.1291
Isotropic polarizability alpha (Bohr^3): 81.2
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): 0.0443
HOMO-LUMO gap (Hartree): 0.2758
Electronic spatial extent r2 (Bohr^2): 1063.5475
Zero-point vibrational energy (Hartree): 0.157043
Internal energy at 0 K (Hartree): -385.828161
Internal energy at 298.15 K (Hartree): -385.819215
Enthalpy at 298.15 K (Hartree): -385.818271
Free energy at 298.15 K (Hartree): -385.860994
Heat capacity at 298.15 K (cal/mol K): 35.362
Atomization energy at 0 K (kcal/mol): -1874.1660700841
Atomization energy at 298.15 K (kcal/mol): -1885.4398967781
Atomization enthalpy at 298.15 K (kcal/mol): -1896.108804796
Atomization free energy at 298.15 K (kcal/mol): -1745.5141749041