Molecule SMILES: C#CCC(=O)CC1CC1
Rotational constants A, B, C (GHz): 2.1882, 1.14213, 0.86027
Dipole moment mu (Debye): 2.4064
Isotropic polarizability alpha (Bohr^3): 81.1
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): -0.0172
HOMO-LUMO gap (Hartree): 0.2217
Electronic spatial extent r2 (Bohr^2): 1390.2231
Zero-point vibrational energy (Hartree): 0.156425
Internal energy at 0 K (Hartree): -385.85914
Internal energy at 298.15 K (Hartree): -385.849386
Enthalpy at 298.15 K (Hartree): -385.848442
Free energy at 298.15 K (Hartree): -385.895274
Heat capacity at 298.15 K (cal/mol K): 35.197
Atomization energy at 0 K (kcal/mol): -1893.6056713951
Atomization energy at 298.15 K (kcal/mol): -1904.372470817
Atomization enthalpy at 298.15 K (kcal/mol): -1915.041378835
Atomization free energy at 298.15 K (kcal/mol): -1767.025183424