Molecule SMILES: CC#CC1C(C)CC1=O
Rotational constants A, B, C (GHz): 2.51622, 1.05056, 0.8259
Dipole moment mu (Debye): 2.6384
Isotropic polarizability alpha (Bohr^3): 85.92
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): -0.0193
HOMO-LUMO gap (Hartree): 0.2099
Electronic spatial extent r2 (Bohr^2): 1456.8216
Zero-point vibrational energy (Hartree): 0.156323
Internal energy at 0 K (Hartree): -385.881515
Internal energy at 298.15 K (Hartree): -385.871423
Enthalpy at 298.15 K (Hartree): -385.870479
Free energy at 298.15 K (Hartree): -385.918804
Heat capacity at 298.15 K (cal/mol K): 35.316
Atomization energy at 0 K (kcal/mol): -1907.64618527
Atomization energy at 298.15 K (kcal/mol): -1918.2008866501
Atomization enthalpy at 298.15 K (kcal/mol): -1928.869794668
Atomization free energy at 298.15 K (kcal/mol): -1781.7904701941