Molecule SMILES: CCC(O)C1CCCC1
Rotational constants A, B, C (GHz): 3.18472, 0.91487, 0.77176
Dipole moment mu (Debye): 1.4426
Isotropic polarizability alpha (Bohr^3): 88.78
HOMO energy (Hartree): -0.2587
LUMO energy (Hartree): 0.0729
HOMO-LUMO gap (Hartree): 0.3316
Electronic spatial extent r2 (Bohr^2): 1594.1417
Zero-point vibrational energy (Hartree): 0.229692
Internal energy at 0 K (Hartree): -389.514903
Internal energy at 298.15 K (Hartree): -389.504758
Enthalpy at 298.15 K (Hartree): -389.503814
Free energy at 298.15 K (Hartree): -389.550564
Heat capacity at 298.15 K (cal/mol K): 38.259
Atomization energy at 0 K (kcal/mol): -2304.0749960201
Atomization energy at 298.15 K (kcal/mol): -2319.927755887
Atomization enthalpy at 298.15 K (kcal/mol): -2334.154639935
Atomization free energy at 298.15 K (kcal/mol): -2137.084810976