Molecule SMILES: C#CC1(CC2(C1)CC2)O
Rotational constants A, B, C (GHz): 2.92755, 1.22288, 1.01601
Dipole moment mu (Debye): 1.1168
Isotropic polarizability alpha (Bohr^3): 81.92
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): 0.0326
HOMO-LUMO gap (Hartree): 0.2878
Electronic spatial extent r2 (Bohr^2): 1225.8108
Zero-point vibrational energy (Hartree): 0.156863
Internal energy at 0 K (Hartree): -385.826104
Internal energy at 298.15 K (Hartree): -385.817062
Enthalpy at 298.15 K (Hartree): -385.816117
Free energy at 298.15 K (Hartree): -385.859737
Heat capacity at 298.15 K (cal/mol K): 35.209
Atomization energy at 0 K (kcal/mol): -1872.875284071
Atomization energy at 298.15 K (kcal/mol): -1884.0888699011
Atomization enthalpy at 298.15 K (kcal/mol): -1894.75715041
Atomization free energy at 298.15 K (kcal/mol): -1744.7253960911