Molecule SMILES: C#CC1CC(=O)C1
Rotational constants A, B, C (GHz): 8.81385, 1.5332, 1.42043
Dipole moment mu (Debye): 2.1494
Isotropic polarizability alpha (Bohr^3): 60.68
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): -0.0263
HOMO-LUMO gap (Hartree): 0.2209
Electronic spatial extent r2 (Bohr^2): 818.965
Zero-point vibrational energy (Hartree): 0.099791
Internal energy at 0 K (Hartree): -307.291354
Internal energy at 298.15 K (Hartree): -307.284574
Enthalpy at 298.15 K (Hartree): -307.283629
Free energy at 298.15 K (Hartree): -307.322289
Heat capacity at 298.15 K (cal/mol K): 24.887
Atomization energy at 0 K (kcal/mol): -1345.696188045
Atomization energy at 298.15 K (kcal/mol): -1352.996627751
Atomization enthalpy at 298.15 K (kcal/mol): -1360.108187248
Atomization free energy at 298.15 K (kcal/mol): -1260.849441137