Molecule SMILES: CC#CC1(C)CC1(C)O
Rotational constants A, B, C (GHz): 2.74817, 0.9926, 0.84113
Dipole moment mu (Debye): 1.3705
Isotropic polarizability alpha (Bohr^3): 89.56
HOMO energy (Hartree): -0.2252
LUMO energy (Hartree): 0.0557
HOMO-LUMO gap (Hartree): 0.2809
Electronic spatial extent r2 (Bohr^2): 1482.8353
Zero-point vibrational energy (Hartree): 0.178239
Internal energy at 0 K (Hartree): -387.062476
Internal energy at 298.15 K (Hartree): -387.051294
Enthalpy at 298.15 K (Hartree): -387.05035
Free energy at 298.15 K (Hartree): -387.099629
Heat capacity at 298.15 K (cal/mol K): 40.102
Atomization energy at 0 K (kcal/mol): -2020.8582215051
Atomization energy at 298.15 K (kcal/mol): -2032.5060435631
Atomization enthalpy at 298.15 K (kcal/mol): -2044.360943591
Atomization free energy at 298.15 K (kcal/mol): -1881.5462034331