Molecule SMILES: CC1CCC1(O)CC#C
Rotational constants A, B, C (GHz): 3.14876, 1.07318, 0.9742
Dipole moment mu (Debye): 1.0096
Isotropic polarizability alpha (Bohr^3): 84.54
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): 0.0415
HOMO-LUMO gap (Hartree): 0.2933
Electronic spatial extent r2 (Bohr^2): 1316.9181
Zero-point vibrational energy (Hartree): 0.179939
Internal energy at 0 K (Hartree): -387.054148
Internal energy at 298.15 K (Hartree): -387.044252
Enthalpy at 298.15 K (Hartree): -387.043308
Free energy at 298.15 K (Hartree): -387.088661
Heat capacity at 298.15 K (cal/mol K): 37.71
Atomization energy at 0 K (kcal/mol): -2015.632326553
Atomization energy at 298.15 K (kcal/mol): -2028.087125185
Atomization enthalpy at 298.15 K (kcal/mol): -2039.942025213
Atomization free energy at 298.15 K (kcal/mol): -1874.6636847211