Molecule SMILES: CCCC1CC1(O)C=O
Rotational constants A, B, C (GHz): 3.40934, 0.77627, 0.70746
Dipole moment mu (Debye): 2.6132
Isotropic polarizability alpha (Bohr^3): 81.44
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.0249
HOMO-LUMO gap (Hartree): 0.221
Electronic spatial extent r2 (Bohr^2): 1675.3796
Zero-point vibrational energy (Hartree): 0.17942
Internal energy at 0 K (Hartree): -424.229615
Internal energy at 298.15 K (Hartree): -424.219239
Enthalpy at 298.15 K (Hartree): -424.218295
Free energy at 298.15 K (Hartree): -424.265459
Heat capacity at 298.15 K (cal/mol K): 37.429
Atomization energy at 0 K (kcal/mol): -1989.0635954931
Atomization energy at 298.15 K (kcal/mol): -2001.2165622961
Atomization enthalpy at 298.15 K (kcal/mol): -2013.0714623241
Atomization free energy at 298.15 K (kcal/mol): -1848.6741444681