Molecule SMILES: CC1CC1(C)C#CC=O
Rotational constants A, B, C (GHz): 3.93211, 0.68857, 0.65756
Dipole moment mu (Debye): 4.6397
Isotropic polarizability alpha (Bohr^3): 92.52
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): -0.0524
HOMO-LUMO gap (Hartree): 0.2029
Electronic spatial extent r2 (Bohr^2): 1757.9588
Zero-point vibrational energy (Hartree): 0.156189
Internal energy at 0 K (Hartree): -385.866511
Internal energy at 298.15 K (Hartree): -385.85622
Enthalpy at 298.15 K (Hartree): -385.855276
Free energy at 298.15 K (Hartree): -385.90261
Heat capacity at 298.15 K (cal/mol K): 36.034
Atomization energy at 0 K (kcal/mol): -1898.2310402341
Atomization energy at 298.15 K (kcal/mol): -1908.6608673231
Atomization enthalpy at 298.15 K (kcal/mol): -1919.329775341
Atomization free energy at 298.15 K (kcal/mol): -1771.6285894481