Molecule SMILES: CC#CCC1CC(=O)C1
Rotational constants A, B, C (GHz): 4.88202, 0.64975, 0.59258
Dipole moment mu (Debye): 2.977
Isotropic polarizability alpha (Bohr^3): 85.2
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): -0.0188
HOMO-LUMO gap (Hartree): 0.2215
Electronic spatial extent r2 (Bohr^2): 1854.3343
Zero-point vibrational energy (Hartree): 0.156384
Internal energy at 0 K (Hartree): -385.879893
Internal energy at 298.15 K (Hartree): -385.869885
Enthalpy at 298.15 K (Hartree): -385.868941
Free energy at 298.15 K (Hartree): -385.917658
Heat capacity at 298.15 K (cal/mol K): 34.791
Atomization energy at 0 K (kcal/mol): -1906.628365672
Atomization energy at 298.15 K (kcal/mol): -1917.2357778081
Atomization enthalpy at 298.15 K (kcal/mol): -1927.904685826
Atomization free energy at 298.15 K (kcal/mol): -1781.0713448801