Molecule SMILES: C#CC1=CCC(=O)C1
Rotational constants A, B, C (GHz): 5.94726, 1.28381, 1.06975
Dipole moment mu (Debye): 2.2653
Isotropic polarizability alpha (Bohr^3): 73.35
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): -0.0318
HOMO-LUMO gap (Hartree): 0.209
Electronic spatial extent r2 (Bohr^2): 1033.2167
Zero-point vibrational energy (Hartree): 0.105875
Internal energy at 0 K (Hartree): -345.408733
Internal energy at 298.15 K (Hartree): -345.40143
Enthalpy at 298.15 K (Hartree): -345.400486
Free energy at 298.15 K (Hartree): -345.440552
Heat capacity at 298.15 K (cal/mol K): 27.247
Atomization energy at 0 K (kcal/mol): -1515.504516008
Atomization energy at 298.15 K (kcal/mol): -1523.36594876
Atomization enthalpy at 298.15 K (kcal/mol): -1531.070504262
Atomization free energy at 298.15 K (kcal/mol): -1422.0853686511