Molecule SMILES: CC1(CC1(C)C#C)C=O
Rotational constants A, B, C (GHz): 2.1909, 1.44253, 1.04328
Dipole moment mu (Debye): 2.9147
Isotropic polarizability alpha (Bohr^3): 83.73
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): -0.0191
HOMO-LUMO gap (Hartree): 0.224
Electronic spatial extent r2 (Bohr^2): 1208.3143
Zero-point vibrational energy (Hartree): 0.155138
Internal energy at 0 K (Hartree): -385.863884
Internal energy at 298.15 K (Hartree): -385.853768
Enthalpy at 298.15 K (Hartree): -385.852824
Free energy at 298.15 K (Hartree): -385.898577
Heat capacity at 298.15 K (cal/mol K): 37.165
Atomization energy at 0 K (kcal/mol): -1896.582574091
Atomization energy at 298.15 K (kcal/mol): -1907.1222152551
Atomization enthalpy at 298.15 K (kcal/mol): -1917.791123273
Atomization free energy at 298.15 K (kcal/mol): -1769.0978456511