Molecule SMILES: CC(O)C1CC(C)C1C
Rotational constants A, B, C (GHz): 2.83839, 1.03239, 0.85046
Dipole moment mu (Debye): 1.4389
Isotropic polarizability alpha (Bohr^3): 88.84
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): 0.0697
HOMO-LUMO gap (Hartree): 0.3226
Electronic spatial extent r2 (Bohr^2): 1487.1396
Zero-point vibrational energy (Hartree): 0.227361
Internal energy at 0 K (Hartree): -389.491
Internal energy at 298.15 K (Hartree): -389.480275
Enthalpy at 298.15 K (Hartree): -389.47933
Free energy at 298.15 K (Hartree): -389.526257
Heat capacity at 298.15 K (cal/mol K): 40.665
Atomization energy at 0 K (kcal/mol): -2289.075648393
Atomization energy at 298.15 K (kcal/mol): -2304.56445304
Atomization enthalpy at 298.15 K (kcal/mol): -2318.790709579
Atomization free energy at 298.15 K (kcal/mol): -2121.831949713