Molecule SMILES: CC#CC(=O)CC1CC1
Rotational constants A, B, C (GHz): 2.17954, 1.00181, 0.73137
Dipole moment mu (Debye): 3.5127
Isotropic polarizability alpha (Bohr^3): 85.89
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): -0.0454
HOMO-LUMO gap (Hartree): 0.2013
Electronic spatial extent r2 (Bohr^2): 1582.4891
Zero-point vibrational energy (Hartree): 0.156791
Internal energy at 0 K (Hartree): -385.869971
Internal energy at 298.15 K (Hartree): -385.859703
Enthalpy at 298.15 K (Hartree): -385.858759
Free energy at 298.15 K (Hartree): -385.908365
Heat capacity at 298.15 K (cal/mol K): 35.042
Atomization energy at 0 K (kcal/mol): -1900.4022213741
Atomization energy at 298.15 K (kcal/mol): -1910.8464811701
Atomization enthalpy at 298.15 K (kcal/mol): -1921.515389188
Atomization free energy at 298.15 K (kcal/mol): -1775.239903743