Molecule SMILES: CC(C=O)C1C(C)C1C
Rotational constants A, B, C (GHz): 2.08531, 1.25579, 0.93819
Dipole moment mu (Debye): 2.6935
Isotropic polarizability alpha (Bohr^3): 86.52
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): -0.0163
HOMO-LUMO gap (Hartree): 0.2233
Electronic spatial extent r2 (Bohr^2): 1371.5827
Zero-point vibrational energy (Hartree): 0.202691
Internal energy at 0 K (Hartree): -388.295447
Internal energy at 298.15 K (Hartree): -388.284407
Enthalpy at 298.15 K (Hartree): -388.283463
Free energy at 298.15 K (Hartree): -388.332437
Heat capacity at 298.15 K (cal/mol K): 39.197
Atomization energy at 0 K (kcal/mol): -2166.7070008301
Atomization energy at 298.15 K (kcal/mol): -2180.221034654
Atomization enthalpy at 298.15 K (kcal/mol): -2193.261926692
Atomization free energy at 298.15 K (kcal/mol): -2013.921737019