Molecule SMILES: CC(C)C(=O)C1CCC1
Rotational constants A, B, C (GHz): 3.2012, 0.90685, 0.89506
Dipole moment mu (Debye): 2.4968
Isotropic polarizability alpha (Bohr^3): 86.67
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): -0.0098
HOMO-LUMO gap (Hartree): 0.2249
Electronic spatial extent r2 (Bohr^2): 1497.0219
Zero-point vibrational energy (Hartree): 0.204478
Internal energy at 0 K (Hartree): -388.309615
Internal energy at 298.15 K (Hartree): -388.299326
Enthalpy at 298.15 K (Hartree): -388.298382
Free energy at 298.15 K (Hartree): -388.346072
Heat capacity at 298.15 K (cal/mol K): 37.262
Atomization energy at 0 K (kcal/mol): -2175.5975483421
Atomization energy at 298.15 K (kcal/mol): -2189.5828414251
Atomization enthalpy at 298.15 K (kcal/mol): -2202.623733463
Atomization free energy at 298.15 K (kcal/mol): -2022.477822234