Molecule SMILES: CC#CC1CC1C(C)O
Rotational constants A, B, C (GHz): 2.41743, 0.93071, 0.76719
Dipole moment mu (Debye): 1.4369
Isotropic polarizability alpha (Bohr^3): 88.81
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): 0.0546
HOMO-LUMO gap (Hartree): 0.2837
Electronic spatial extent r2 (Bohr^2): 1584.8673
Zero-point vibrational energy (Hartree): 0.179789
Internal energy at 0 K (Hartree): -387.057383
Internal energy at 298.15 K (Hartree): -387.046563
Enthalpy at 298.15 K (Hartree): -387.045619
Free energy at 298.15 K (Hartree): -387.094689
Heat capacity at 298.15 K (cal/mol K): 38.407
Atomization energy at 0 K (kcal/mol): -2017.6623181681
Atomization energy at 298.15 K (kcal/mol): -2029.5372984841
Atomization enthalpy at 298.15 K (kcal/mol): -2041.392198512
Atomization free energy at 298.15 K (kcal/mol): -1878.4463089731