Molecule SMILES: CC1(CC1)C(=O)CC#C
Rotational constants A, B, C (GHz): 2.58985, 1.22424, 1.02705
Dipole moment mu (Debye): 2.4339
Isotropic polarizability alpha (Bohr^3): 81.76
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): -0.021
HOMO-LUMO gap (Hartree): 0.221
Electronic spatial extent r2 (Bohr^2): 1241.5979
Zero-point vibrational energy (Hartree): 0.156268
Internal energy at 0 K (Hartree): -385.866208
Internal energy at 298.15 K (Hartree): -385.856534
Enthalpy at 298.15 K (Hartree): -385.855589
Free energy at 298.15 K (Hartree): -385.901254
Heat capacity at 298.15 K (cal/mol K): 35.923
Atomization energy at 0 K (kcal/mol): -1898.040905007
Atomization energy at 298.15 K (kcal/mol): -1908.8579051491
Atomization enthalpy at 298.15 K (kcal/mol): -1919.526185658
Atomization free energy at 298.15 K (kcal/mol): -1770.7776872441