Molecule SMILES: CC(=O)C1CC1C#C
Rotational constants A, B, C (GHz): 3.07255, 1.64484, 1.34445
Dipole moment mu (Debye): 2.8199
Isotropic polarizability alpha (Bohr^3): 72.14
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): -0.0173
HOMO-LUMO gap (Hartree): 0.225
Electronic spatial extent r2 (Bohr^2): 973.9101
Zero-point vibrational energy (Hartree): 0.127806
Internal energy at 0 K (Hartree): -346.580553
Internal energy at 298.15 K (Hartree): -346.572026
Enthalpy at 298.15 K (Hartree): -346.571082
Free energy at 298.15 K (Hartree): -346.613889
Heat capacity at 298.15 K (cal/mol K): 30.842
Atomization energy at 0 K (kcal/mol): -1622.980492474
Atomization energy at 298.15 K (kcal/mol): -1631.850959698
Atomization enthalpy at 298.15 K (kcal/mol): -1640.74150721
Atomization free energy at 298.15 K (kcal/mol): -1517.142314498