Molecule SMILES: C#CCCC1CC(=O)C1
Rotational constants A, B, C (GHz): 6.40629, 0.61554, 0.59289
Dipole moment mu (Debye): 2.2506
Isotropic polarizability alpha (Bohr^3): 82.69
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): -0.0209
HOMO-LUMO gap (Hartree): 0.2231
Electronic spatial extent r2 (Bohr^2): 1822.2717
Zero-point vibrational energy (Hartree): 0.15646
Internal energy at 0 K (Hartree): -385.86858
Internal energy at 298.15 K (Hartree): -385.859101
Enthalpy at 298.15 K (Hartree): -385.858156
Free energy at 298.15 K (Hartree): -385.904029
Heat capacity at 298.15 K (cal/mol K): 34.658
Atomization energy at 0 K (kcal/mol): -1899.5293563551
Atomization energy at 298.15 K (kcal/mol): -1910.468720752
Atomization enthalpy at 298.15 K (kcal/mol): -1921.137001261
Atomization free energy at 298.15 K (kcal/mol): -1772.519024719