Molecule SMILES: CCCC1CCC(=O)C1
Rotational constants A, B, C (GHz): 3.879, 0.74965, 0.65518
Dipole moment mu (Debye): 2.9218
Isotropic polarizability alpha (Bohr^3): 86.47
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): -0.0115
HOMO-LUMO gap (Hartree): 0.2226
Electronic spatial extent r2 (Bohr^2): 1764.0627
Zero-point vibrational energy (Hartree): 0.20552
Internal energy at 0 K (Hartree): -388.339885
Internal energy at 298.15 K (Hartree): -388.330178
Enthalpy at 298.15 K (Hartree): -388.329234
Free energy at 298.15 K (Hartree): -388.375137
Heat capacity at 298.15 K (cal/mol K): 36.13
Atomization energy at 0 K (kcal/mol): -2194.592245772
Atomization energy at 298.15 K (kcal/mol): -2208.9427490931
Atomization enthalpy at 298.15 K (kcal/mol): -2221.983641131
Atomization free energy at 298.15 K (kcal/mol): -2040.7163713191