Molecule SMILES: CC1C(C)C1C#CC=O
Rotational constants A, B, C (GHz): 3.17284, 0.76012, 0.71923
Dipole moment mu (Debye): 4.7144
Isotropic polarizability alpha (Bohr^3): 91.34
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): -0.0537
HOMO-LUMO gap (Hartree): 0.2029
Electronic spatial extent r2 (Bohr^2): 1644.6504
Zero-point vibrational energy (Hartree): 0.156595
Internal energy at 0 K (Hartree): -385.866243
Internal energy at 298.15 K (Hartree): -385.856011
Enthalpy at 298.15 K (Hartree): -385.855067
Free energy at 298.15 K (Hartree): -385.902413
Heat capacity at 298.15 K (cal/mol K): 35.558
Atomization energy at 0 K (kcal/mol): -1898.0628678221
Atomization energy at 298.15 K (kcal/mol): -1908.5297179421
Atomization enthalpy at 298.15 K (kcal/mol): -1919.19862596
Atomization free energy at 298.15 K (kcal/mol): -1771.5049701751